General Information
ZINC ID/ Molecule Name ZINC000013979851
Molecular Weight (Da) 390
SMILES CCC[C@H](CO)NC(=O)c1cnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1
Molecular Formula C24N3O2
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000013979851
Molar Refractivity 114.296
HBA 4
HBD 2
Rotatable Bonds 7
Heavy Atoms 29
LogP 4.85
Activity (Ki) in nM 158.489
Polar Surface Area (PSA) 75.11
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000013979851
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 binding0.73003882
Pharmacokinetic Properties
Number of aromatic heavy atoms18
Fraction csp30.29
Ilogp3.51
Xlogp34.08
Wlogp4.32
Mlogp2.14
Silicos-it log p5.39
Consensus log p3.89
Esol log s-4.76
Esol solubility (mg/ml)0.00682
Esol solubility (mol/l)0.0000175
Esol classModerately
Ali log s-5.36
Ali solubility (mg/ml)0.00169
Ali solubility (mol/l)0.00000434
Ali classModerately
Silicos-it logsw-8.47
Silicos-it solubility (mg/ml)0.00000133
Silicos-it solubility (mol/l)3.41E-09
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.78
Lipinski number of violations0
Ghose number of violations0
Veber number of violations0
Egan number of violations0
Muegge number of violations0
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations3
Synthetic accessibility3.74
Pharmacokinetic Properties
Logs-5.568
Logd4.374
Logp4.881
F (20%)0.004
F (30%)0.074
Mdck-
Ppb96.70%
Vdss1.242
Fu2.06%
Cyp1a2-inh0.359
Cyp1a2-sub0.193
Cyp2c19-inh0.671
Cyp2c19-sub0.075
Cl7.144
T120.078
H-ht0.961
Dili0.987
Roa0.443
Fdamdd0.262
Skinsen0.037
Ec0.003
Ei0.016
Respiratory0.199
Bcf1.035
Igc504.362
Lc505.104
Lc50dm5.355
Nr-ar0.032
Nr-ar-lbd0.023
Nr-ahr0.119
Nr-aromatase0.857
Nr-er0.237
Nr-er-lbd0.006
Nr-ppar-gamma0.869
Sr-are0.513
Sr-atad50.544
Sr-hse0.705
Sr-mmp0.61
Sr-p530.92
Vol422.197
Dense0.922
Flex0.421
Nstereo1
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization0
Acute aquatic toxicity-
Toxicophores0
Qed0.631
Synth2.684
Fsp30.292
Mce-1836
Natural product-likeness-0.557
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted