General Information
ZINC ID/ Molecule Name ZINC000002395088
Molecular Weight (Da) 464
SMILES COc1ccccc1NC(=O)[C@@H](C)Sc1nc(-c2ccc(C)cc2)nc2c1COC(C)(C)C2
Molecular Formula C26N3O3S1
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000002395088
Molar Refractivity 130.488
HBA 5
HBD 1
Rotatable Bonds 6
Heavy Atoms 33
LogP 4.949
Activity (Ki) in nM 263.027
Polar Surface Area (PSA) 98.64
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000002395088
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 binding0.90187859
Pharmacokinetic Properties
Number of aromatic heavy atoms18
Fraction csp30.35
Ilogp4.65
Xlogp34.69
Wlogp5.09
Mlogp2.95
Silicos-it log p5.69
Consensus log p4.61
Esol log s-5.61
Esol solubility (mg/ml)0.00114
Esol solubility (mol/l)0.00000245
Esol classModerately
Ali log s-6.49
Ali solubility (mg/ml)0.00015
Ali solubility (mol/l)0.00000032
Ali classPoorly sol
Silicos-it logsw-8.94
Silicos-it solubility (mg/ml)0.00000052
Silicos-it solubility (mol/l)1.14E-09
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.8
Lipinski number of violations0
Ghose number of violations1
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 violations2
Synthetic accessibility4.35
Pharmacokinetic Properties
Logs-6.337
Logd3.937
Logp5.299
F (20%)0.003
F (30%)0.066
Mdck-
Ppb99.11%
Vdss0.487
Fu1.28%
Cyp1a2-inh0.498
Cyp1a2-sub0.938
Cyp2c19-inh0.88
Cyp2c19-sub0.11
Cl4.9
T120.381
H-ht0.935
Dili0.962
Roa0.709
Fdamdd0.161
Skinsen0.033
Ec0.003
Ei0.01
Respiratory0.94
Bcf2.109
Igc504.137
Lc505.946
Lc50dm5.339
Nr-ar0.027
Nr-ar-lbd0.019
Nr-ahr0.88
Nr-aromatase0.94
Nr-er0.313
Nr-er-lbd0.11
Nr-ppar-gamma0.938
Sr-are0.871
Sr-atad50.047
Sr-hse0.05
Sr-mmp0.765
Sr-p530.51
Vol475.532
Dense0.974
Flex0.292
Nstereo1
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		1
Surechembl0
Nonbiodegradable1
Skin sensitization5
Acute aquatic toxicity-
Toxicophores1
Qed0.388
Synth2.977
Fsp30.346
Mce-1879.286
Natural product-likeness-1.461
Alarm nmr3
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted