General Information
ZINC ID/ Molecule Name ZINC000096937553
Molecular Weight (Da) 564
SMILES O=C(CC1CCCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
Molecular Formula C30Cl2N6O1
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000096937553
Molar Refractivity 155.86
HBA 4
HBD 1
Rotatable Bonds 6
Heavy Atoms 39
LogP 6.903
Activity (Ki) in nM 2344.229
Polar Surface Area (PSA) 75.94
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000096937553
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 binding1.088
Pharmacokinetic Properties
Number of aromatic heavy atoms21
Fraction csp30.4
Ilogp4.93
Xlogp37.63
Wlogp6.46
Mlogp5.2
Silicos-it log p5.38
Consensus log p5.92
Esol log s-8.08
Esol solubility (mg/ml)0.00000472
Esol solubility (mol/l)8.37E-09
Esol classPoorly sol
Ali log s-9.06
Ali solubility (mg/ml)0.00000048
Ali solubility (mol/l)8.64E-10
Ali classPoorly sol
Silicos-it logsw-9.69
Silicos-it solubility (mg/ml)0.00000011
Silicos-it solubility (mol/l)2.06E-10
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.32
Lipinski number of violations2
Ghose number of violations4
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 violations2
Synthetic accessibility3.87
Pharmacokinetic Properties
Logs-6.488
Logd4.647
Logp6.349
F (20%)0.003
F (30%)0.16
Mdck1.43E-05
Ppb0.974
Vdss1.88
Fu0.0175
Cyp1a2-inh0.281
Cyp1a2-sub0.284
Cyp2c19-inh0.843
Cyp2c19-sub0.082
Cl3.972
T120.035
H-ht0.903
Dili0.937
Roa0.978
Fdamdd0.941
Skinsen0.337
Ec0.003
Ei0.009
Respiratory0.728
Bcf1.893
Igc505.05
Lc505.233
Lc50dm5.529
Nr-ar0.018
Nr-ar-lbd0.009
Nr-ahr0.781
Nr-aromatase0.93
Nr-er0.531
Nr-er-lbd0.019
Nr-ppar-gamma0.885
Sr-are0.899
Sr-atad50.573
Sr-hse0.792
Sr-mmp0.756
Sr-p530.931
Vol552.289
Dense1.018
Flex0.2
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		1
Surechembl0
Nonbiodegradable1
Skin sensitization0
Acute aquatic toxicity1
Toxicophores2
Qed0.278
Synth2.659
Fsp30.4
Mce-1878.238
Natural product-likeness-1.521
Alarm nmr0
Bms0
Chelating0
Pfizer1
GskRejected
GoldentriangleRejected