General Information
ZINC ID/ Molecule Name ZINC000096937557
Molecular Weight (Da) 550
SMILES O=C(CC1CCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
Molecular Formula C29Cl2N6O1
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000096937557
Molar Refractivity 151.259
HBA 4
HBD 1
Rotatable Bonds 6
Heavy Atoms 38
LogP 6.447
Activity (Ki) in nM 575.44
Polar Surface Area (PSA) 75.94
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000096937557
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 binding1.018
Pharmacokinetic Properties
Number of aromatic heavy atoms21
Fraction csp30.38
Ilogp4.83
Xlogp37.09
Wlogp6.07
Mlogp5.01
Silicos-it log p5.15
Consensus log p5.63
Esol log s-7.66
Esol solubility (mg/ml)0.000012
Esol solubility (mol/l)2.19E-08
Esol classPoorly sol
Ali log s-8.5
Ali solubility (mg/ml)0.00000172
Ali solubility (mol/l)3.14E-09
Ali classPoorly sol
Silicos-it logsw-9.43
Silicos-it solubility (mg/ml)0.0000002
Silicos-it solubility (mol/l)3.75E-10
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.62
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 violations2
Synthetic accessibility3.76
Pharmacokinetic Properties
Logs-6.351
Logd4.556
Logp5.929
F (20%)0.003
F (30%)0.166
Mdck1.52E-05
Ppb0.9718
Vdss1.776
Fu0.02
Cyp1a2-inh0.343
Cyp1a2-sub0.32
Cyp2c19-inh0.856
Cyp2c19-sub0.087
Cl3.959
T120.045
H-ht0.905
Dili0.937
Roa0.979
Fdamdd0.943
Skinsen0.243
Ec0.003
Ei0.009
Respiratory0.713
Bcf1.934
Igc504.919
Lc505.387
Lc50dm5.492
Nr-ar0.017
Nr-ar-lbd0.01
Nr-ahr0.802
Nr-aromatase0.933
Nr-er0.55
Nr-er-lbd0.021
Nr-ppar-gamma0.884
Sr-are0.896
Sr-atad50.619
Sr-hse0.776
Sr-mmp0.742
Sr-p530.93
Vol534.993
Dense1.025
Flex0.206
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		1
Surechembl0
Nonbiodegradable1
Skin sensitization0
Acute aquatic toxicity1
Toxicophores2
Qed0.299
Synth2.638
Fsp30.379
Mce-1877.5
Natural product-likeness-1.552
Alarm nmr0
Bms0
Chelating0
Pfizer1
GskRejected
GoldentriangleRejected