General Information
ZINC ID/ Molecule Name ZINC000028900273
Molecular Weight (Da) 466
SMILES CC[C@H](COCc1ccccc1)NC(=O)c1cnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1
Molecular Formula C30N3O2
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000028900273
Molar Refractivity 139.059
HBA 4
HBD 1
Rotatable Bonds 9
Heavy Atoms 35
LogP 6.385
Activity (Ki) in nM 204.174
Polar Surface Area (PSA) 64.11
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000028900273
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 binding1.07473909
Pharmacokinetic Properties
Number of aromatic heavy atoms24
Fraction csp30.23
Ilogp4.48
Xlogp35.75
Wlogp6
Mlogp3.13
Silicos-it log p7.03
Consensus log p5.28
Esol log s-6.2
Esol solubility (mg/ml)0.000296
Esol solubility (mol/l)0.00000063
Esol classPoorly sol
Ali log s-6.86
Ali solubility (mg/ml)0.0000636
Ali solubility (mol/l)0.00000013
Ali classPoorly sol
Silicos-it logsw-11.23
Silicos-it solubility (mg/ml)2.75E-09
Silicos-it solubility (mol/l)5.92E-12
Silicos-it classInsoluble
Pgp substrate
Log kp (cm/s)-5.06
Lipinski number of violations0
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 alerts0
Leadlikeness number of violations3
Synthetic accessibility4.28
Pharmacokinetic Properties
Logs-6.514
Logd4.89
Logp6.284
F (20%)0.193
F (30%)0.04
Mdck-
Ppb98.97%
Vdss1.386
Fu0.93%
Cyp1a2-inh0.237
Cyp1a2-sub0.159
Cyp2c19-inh0.756
Cyp2c19-sub0.062
Cl5.98
T120.044
H-ht0.909
Dili0.987
Roa0.235
Fdamdd0.775
Skinsen0.045
Ec0.003
Ei0.013
Respiratory0.106
Bcf2.499
Igc504.994
Lc505.855
Lc50dm5.742
Nr-ar0.011
Nr-ar-lbd0.049
Nr-ahr0.068
Nr-aromatase0.873
Nr-er0.358
Nr-er-lbd0.017
Nr-ppar-gamma0.793
Sr-are0.568
Sr-atad50.538
Sr-hse0.598
Sr-mmp0.73
Sr-p530.865
Vol509.507
Dense0.913
Flex0.4
Nstereo1
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable1
Skin sensitization0
Acute aquatic toxicity-
Toxicophores0
Qed0.322
Synth2.752
Fsp30.233
Mce-1844
Natural product-likeness-0.749
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted