General Information
ZINC ID/ Molecule Name ZINC000038214866
Molecular Weight (Da) 364
SMILES CCc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nc(C)n1-c1ccccc1
Molecular Formula C23N3O1
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000038214866
Molar Refractivity 105.812
HBA 2
HBD 1
Rotatable Bonds 4
Heavy Atoms 27
LogP 4.307
Activity (Ki) in nM 0.251
Polar Surface Area (PSA) 46.92
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000038214866
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 binding0.90598154
Pharmacokinetic Properties
Number of aromatic heavy atoms11
Fraction csp30.57
Ilogp3.99
Xlogp35.19
Wlogp4.44
Mlogp3.7
Silicos-it log p4.14
Consensus log p4.29
Esol log s-5.33
Esol solubility (mg/ml)1.68E-03
Esol solubility (mol/l)4.63E-06
Esol classModerately
Ali log s-5.92
Ali solubility (mg/ml)4.35E-04
Ali solubility (mol/l)1.20E-06
Ali classModerately
Silicos-it logsw-6.12
Silicos-it solubility (mg/ml)2.74E-04
Silicos-it solubility (mol/l)7.53E-07
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.83
Lipinski number of violations0
Ghose number of violations0
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 violations2
Synthetic accessibility5.43
Pharmacokinetic Properties
Logs-4.933
Logd4.404
Logp4.418
F (20%)0.001
F (30%)0.002
Mdck4.87E-05
Ppb0.7267
Vdss1.101
Fu0.0493
Cyp1a2-inh0.18
Cyp1a2-sub0.268
Cyp2c19-inh0.821
Cyp2c19-sub0.116
Cl3.194
T120.118
H-ht0.732
Dili0.056
Roa0.098
Fdamdd0.809
Skinsen0.11
Ec0.003
Ei0.012
Respiratory0.825
Bcf1.549
Igc503.817
Lc504.648
Lc50dm5.709
Nr-ar0.001
Nr-ar-lbd0.003
Nr-ahr0.154
Nr-aromatase0.011
Nr-er0.172
Nr-er-lbd0.003
Nr-ppar-gamma0.018
Sr-are0.427
Sr-atad50.004
Sr-hse0.649
Sr-mmp0.436
Sr-p530.546
Vol389.544
Dense0.932
Flex24
Nstereo0.208
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization0
Acute aquatic toxicity0
Toxicophores0
Qed3
Synth0.873
Fsp33.737
Mce-180.565
Natural product-likeness69
Alarm nmr-1.152
Bms0
Chelating0
Pfizer0
GskRejected
GoldentriangleRejected