General Information
ZINC ID/ Molecule Name ZINC000096908234
Molecular Weight (Da) 493
SMILES CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccc(Cl)cc3)cc12
Molecular Formula C28Cl1N4O2
Action Inverse Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000096908234
Molar Refractivity 137.949
HBA 3
HBD 1
Rotatable Bonds 7
Heavy Atoms 35
LogP 5.95
Activity (Ki) in nM 3.89
Polar Surface Area (PSA) 68.92
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000096908234
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 binding1.0610336
Pharmacokinetic Properties
Number of aromatic heavy atoms15
Fraction csp30.54
Ilogp4.04
Xlogp36.69
Wlogp5.71
Mlogp5.17
Silicos-it log p4.96
Consensus log p5.31
Esol log s-6.9
Esol solubility (mg/ml)6.20E-05
Esol solubility (mol/l)1.26E-07
Esol classPoorly sol
Ali log s-7.93
Ali solubility (mg/ml)5.80E-06
Ali solubility (mol/l)1.18E-08
Ali classPoorly sol
Silicos-it logsw-7.83
Silicos-it solubility (mg/ml)7.29E-06
Silicos-it solubility (mol/l)1.48E-08
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.56
Lipinski number of violations1
Ghose number of violations3
Veber number of violations0
Egan number of violations0
Muegge number of violations1
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations3
Synthetic accessibility5.96
Pharmacokinetic Properties
Logs-6.891
Logd5.351
Logp6.207
F (20%)0.002
F (30%)0.047
Mdck2.77E-05
Ppb0.9538
Vdss1.159
Fu0.0152
Cyp1a2-inh0.168
Cyp1a2-sub0.154
Cyp2c19-inh0.735
Cyp2c19-sub0.076
Cl7.222
T120.013
H-ht0.517
Dili0.403
Roa0.045
Fdamdd0.699
Skinsen0.04
Ec0.003
Ei0.011
Respiratory0.539
Bcf2.189
Igc505.033
Lc505.94
Lc50dm6.485
Nr-ar0
Nr-ar-lbd0.002
Nr-ahr0.524
Nr-aromatase0.174
Nr-er0.321
Nr-er-lbd0.004
Nr-ppar-gamma0.022
Sr-are0.816
Sr-atad50.009
Sr-hse0.843
Sr-mmp0.831
Sr-p530.86
Vol497.192
Dense0.99
Flex30
Nstereo0.267
Nongenotoxic carcinogenicity0
Ld50 oral1
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization1
Acute aquatic toxicity0
Toxicophores1
Qed1
Synth0.43
Fsp33.956
Mce-180.536
Natural product-likeness81.349
Alarm nmr-1.195
Bms0
Chelating0
Pfizer0
GskRejected
GoldentriangleRejected