General Information
ZINC ID/ Molecule Name ZINC000040866553
Molecular Weight (Da) 530
SMILES CCC/C=C/c1ccc(-c2c(C)c(C(=O)NN3C[C@H]4CCC[C@@H]4C3)nn2-c2ccc(Cl)cc2Cl)s1
Molecular Formula C27Cl2N4O1S1
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000040866553
Molar Refractivity 146.198
HBA 3
HBD 1
Rotatable Bonds 7
Heavy Atoms 35
LogP 8.198
Activity (Ki) in nM 5370.318
Polar Surface Area (PSA) 78.4
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000040866553
Human intestinal absorption+
Caco-2-
Blood brain barrier+
P-glycoprotein inhibitior+
P-glycoprotein substrate-
Cyp3a4 substrate+
Cyp2c9 substrate-
Cyp2d6 substrate-
Cyp3a4 inhibition-
Cyp2c9 inhibition+
Cyp2c19 inhibition+
Cyp2d6 inhibition-
Cyp1a2 inhibition+
Oatp2b1 inhibitor-
Oatp1b1 inhibitor+
Oatp1b3 inhibitor+
Mate1 inhibitor-
Oct2 inhibitor-
Bsep inhibitor+
Acute oral toxicity+
Carcinogenicity (binary)-
Ames mutagenesis-
Human ether-a-go-go-related
gene inhibition		+
Biodegradation-
Glucocorticoid receptor binding+
Thyroid receptor binding+
Androgen receptor binding+
Plasma protein binding1.148
Pharmacokinetic Properties
Number of aromatic heavy atoms16
Fraction csp30.41
Ilogp5.55
Xlogp38.07
Wlogp6.92
Mlogp5.58
Silicos-it log p7.05
Consensus log p6.63
Esol log s-8.02
Esol solubility (mg/ml)0.00000509
Esol solubility (mol/l)9.61E-09
Esol classPoorly sol
Ali log s-9.57
Ali solubility (mg/ml)0.00000014
Ali solubility (mol/l)2.68E-10
Ali classPoorly sol
Silicos-it logsw-8.22
Silicos-it solubility (mg/ml)0.00000318
Silicos-it solubility (mol/l)6.01E-09
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-3.8
Lipinski number of violations2
Ghose number of violations3
Veber number of violations0
Egan number of violations1
Muegge number of violations1
Bioavailability score0.17
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations3
Synthetic accessibility5.04
Pharmacokinetic Properties
Logs-6.609
Logd5.434
Logp6.715
F (20%)0.016
F (30%)0.583
Mdck6.47E-06
Ppb1.0083
Vdss1.748
Fu0.0159
Cyp1a2-inh0.18
Cyp1a2-sub0.923
Cyp2c19-inh0.925
Cyp2c19-sub0.884
Cl4.289
T120.01
H-ht0.988
Dili0.971
Roa0.379
Fdamdd0.462
Skinsen0.612
Ec0.003
Ei0.015
Respiratory0.598
Bcf1.627
Igc505.287
Lc506.44
Lc50dm6.377
Nr-ar0.026
Nr-ar-lbd0.825
Nr-ahr0.976
Nr-aromatase0.946
Nr-er0.974
Nr-er-lbd0.488
Nr-ppar-gamma0.953
Sr-are0.98
Sr-atad50.94
Sr-hse0.858
Sr-mmp0.986
Sr-p530.986
Vol510.746
Dense1.034
Flex0.296
Nstereo2
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		1
Surechembl0
Nonbiodegradable1
Skin sensitization1
Acute aquatic toxicity1
Toxicophores2
Qed0.347
Synth3.801
Fsp30.407
Mce-1894.316
Natural product-likeness-0.94
Alarm nmr1
Bms0
Chelating0
Pfizer1
GskRejected
GoldentriangleRejected