General Information
ZINC ID/ Molecule Name ZINC000084731166
Molecular Weight (Da) 425
SMILES C=CCn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccccc3)ccc21
Molecular Formula C29N2O1
Action Inverse Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000084731166
Molar Refractivity 127.863
HBA 1
HBD 1
Rotatable Bonds 6
Heavy Atoms 32
LogP 5.623
Activity (Ki) in nM 524.807
Polar Surface Area (PSA) 34.03
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000084731166
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 binding1.20004212
Pharmacokinetic Properties
Number of aromatic heavy atoms15
Fraction csp30.41
Ilogp4.09
Xlogp36.26
Wlogp6.12
Mlogp4.83
Silicos-it log p6
Consensus log p5.46
Esol log s-6.3
Esol solubility (mg/ml)0.000212
Esol solubility (mol/l)0.0000005
Esol classPoorly sol
Ali log s-6.76
Ali solubility (mg/ml)0.0000735
Ali solubility (mol/l)0.00000017
Ali classPoorly sol
Silicos-it logsw-8.2
Silicos-it solubility (mg/ml)0.0000027
Silicos-it solubility (mol/l)6.37E-09
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.45
Lipinski number of violations1
Ghose number of violations2
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 violations2
Synthetic accessibility5.42
Pharmacokinetic Properties
Logs-6.725
Logd5.057
Logp6.262
F (20%)0.811
F (30%)0.868
Mdck-
Ppb96.17%
Vdss0.712
Fu1.27%
Cyp1a2-inh0.208
Cyp1a2-sub0.119
Cyp2c19-inh0.586
Cyp2c19-sub0.065
Cl6.09
T120.043
H-ht0.324
Dili0.123
Roa0.24
Fdamdd0.574
Skinsen0.25
Ec0.003
Ei0.013
Respiratory0.864
Bcf3.187
Igc504.965
Lc506.16
Lc50dm6.262
Nr-ar0.005
Nr-ar-lbd0.003
Nr-ahr0.877
Nr-aromatase0.006
Nr-er0.511
Nr-er-lbd0.013
Nr-ppar-gamma0.047
Sr-are0.596
Sr-atad50.009
Sr-hse0.885
Sr-mmp0.561
Sr-p530.594
Vol465.857
Dense0.911
Flex0.233
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization0
Acute aquatic toxicity-
Toxicophores4
Qed0.475
Synth3.687
Fsp30.414
Mce-1877.122
Natural product-likeness-0.98
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleRejected