General Information
ZINC ID/ Molecule Name ZINC000038208906
Molecular Weight (Da) 367
SMILES Cc1ncsc1CCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
Molecular Formula C22N2O1S1
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000038208906
Molar Refractivity 105.995
HBA 2
HBD 0
Rotatable Bonds 5
Heavy Atoms 26
LogP 4.118
Activity (Ki) in nM 1995.26
Polar Surface Area (PSA) 63.13
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000038208906
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 binding1.12036883
Pharmacokinetic Properties
Number of aromatic heavy atoms14
Fraction csp30.45
Ilogp3.74
Xlogp35.16
Wlogp5.51
Mlogp3.1
Silicos-it log p6.4
Consensus log p4.78
Esol log s-5.43
Esol solubility (mg/ml)0.00136
Esol solubility (mol/l)0.0000037
Esol classModerately
Ali log s-6.23
Ali solubility (mg/ml)0.000215
Ali solubility (mol/l)0.00000058
Ali classPoorly sol
Silicos-it logsw-7.09
Silicos-it solubility (mg/ml)0.0000297
Silicos-it solubility (mol/l)8.09E-08
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.87
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 accessibility3.16
Pharmacokinetic Properties
Logs-6.487
Logd4.087
Logp5.159
F (20%)0.41
F (30%)0.953
Mdck-
Ppb97.27%
Vdss1.308
Fu2.35%
Cyp1a2-inh0.22
Cyp1a2-sub0.942
Cyp2c19-inh0.824
Cyp2c19-sub0.651
Cl4.871
T120.03
H-ht0.509
Dili0.947
Roa0.288
Fdamdd0.86
Skinsen0.057
Ec0.003
Ei0.02
Respiratory0.933
Bcf1.729
Igc504.812
Lc506.303
Lc50dm5.869
Nr-ar0.015
Nr-ar-lbd0.006
Nr-ahr0.476
Nr-aromatase0.93
Nr-er0.42
Nr-er-lbd0.714
Nr-ppar-gamma0.273
Sr-are0.486
Sr-atad50.006
Sr-hse0.222
Sr-mmp0.475
Sr-p530.017
Vol385.68
Dense0.949
Flex0.263
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization1
Acute aquatic toxicity-
Toxicophores4
Qed0.558
Synth2.738
Fsp30.455
Mce-1856.875
Natural product-likeness-1.128
Alarm nmr1
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted