General Information
ZINC ID/ Molecule Name ZINC000058568750
Molecular Weight (Da) 495
SMILES CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(/C=C/c3ccccc3)ccc21
Molecular Formula C33N2O2
Action Inverse Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000058568750
Molar Refractivity 148.326
HBA 2
HBD 1
Rotatable Bonds 8
Heavy Atoms 37
LogP 7.239
Activity (Ki) in nM 66.069
Polar Surface Area (PSA) 51.1
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000058568750
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 binding1.00823748
Pharmacokinetic Properties
Number of aromatic heavy atoms16
Fraction csp30.45
Ilogp5.44
Xlogp37.92
Wlogp6.84
Mlogp4.89
Silicos-it log p7.12
Consensus log p6.44
Esol log s-7.62
Esol solubility (mg/ml)1.18E-05
Esol solubility (mol/l)2.38E-08
Esol classPoorly sol
Ali log s-8.84
Ali solubility (mg/ml)7.10E-07
Ali solubility (mol/l)1.44E-09
Ali classPoorly sol
Silicos-it logsw-9.29
Silicos-it solubility (mg/ml)2.54E-07
Silicos-it solubility (mol/l)5.14E-10
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-3.69
Lipinski number of violations1
Ghose number of violations4
Veber number of violations0
Egan number of violations1
Muegge number of violations1
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts1
Leadlikeness number of violations3
Synthetic accessibility5.84
Pharmacokinetic Properties
Logs-6.761
Logd5.062
Logp6.635
F (20%)0.029
F (30%)0.887
Mdck2.24E-05
Ppb0.9852
Vdss1.247
Fu0.0038
Cyp1a2-inh0.146
Cyp1a2-sub0.097
Cyp2c19-inh0.547
Cyp2c19-sub0.063
Cl1.683
T120.007
H-ht0.728
Dili0.365
Roa0.12
Fdamdd0.716
Skinsen0.538
Ec0.003
Ei0.015
Respiratory0.772
Bcf2.67
Igc505.386
Lc506.28
Lc50dm6.419
Nr-ar0
Nr-ar-lbd0.004
Nr-ahr0.94
Nr-aromatase0.939
Nr-er0.633
Nr-er-lbd0.005
Nr-ppar-gamma0.07
Sr-are0.88
Sr-atad50.862
Sr-hse0.942
Sr-mmp0.882
Sr-p530.958
Vol541.195
Dense0.913
Flex32
Nstereo0.281
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization1
Acute aquatic toxicity2
Toxicophores0
Qed2
Synth0.269
Fsp33.748
Mce-180.455
Natural product-likeness77.333
Alarm nmr-0.695
Bms0
Chelating0
Pfizer2
GskRejected
GoldentriangleRejected