General Information
ZINC ID/ Molecule Name ZINC000095561362
Molecular Weight (Da) 336
SMILES COCCNC(=O)c1c(NC(=O)C2CCC2)sc2c1CCCC2
Molecular Formula C17N2O3S1
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000095561362
Molar Refractivity 90.326
HBA 3
HBD 2
Rotatable Bonds 6
Heavy Atoms 23
LogP 2.601
Activity (Ki) in nM 199.526
Polar Surface Area (PSA) 95.67
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000095561362
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 binding0.59709203
Pharmacokinetic Properties
Number of aromatic heavy atoms5
Fraction csp30.65
Ilogp2.97
Xlogp33.02
Wlogp2.55
Mlogp1.68
Silicos-it log p4.16
Consensus log p2.88
Esol log s-3.46
Esol solubility (mg/ml)1.16E-01
Esol solubility (mol/l)3.46E-04
Esol classSoluble
Ali log s-4.69
Ali solubility (mg/ml)6.80E-03
Ali solubility (mol/l)2.02E-05
Ali classModerately
Silicos-it logsw-4.56
Silicos-it solubility (mg/ml)9.22E-03
Silicos-it solubility (mol/l)2.74E-05
Silicos-it classModerately soluble
Pgp substrate
Log kp (cm/s)-6.21
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 violations1
Synthetic accessibility3.46
Pharmacokinetic Properties
Logs-5.41
Logd3.159
Logp2.768
F (20%)0.281
F (30%)0.041
Mdck3.66E-05
Ppb0.9605
Vdss0.965
Fu0.0311
Cyp1a2-inh0.864
Cyp1a2-sub0.733
Cyp2c19-inh0.878
Cyp2c19-sub0.779
Cl3.123
T120.084
H-ht0.152
Dili0.287
Roa0.861
Fdamdd0.278
Skinsen0.508
Ec0.003
Ei0.013
Respiratory0.312
Bcf0.648
Igc502.906
Lc502.94
Lc50dm4.485
Nr-ar0.046
Nr-ar-lbd0.046
Nr-ahr0.914
Nr-aromatase0.743
Nr-er0.254
Nr-er-lbd0.454
Nr-ppar-gamma0.953
Sr-are0.495
Sr-atad50.143
Sr-hse0.068
Sr-mmp0.618
Sr-p530.503
Vol333.246
Dense1.009
Flex16
Nstereo0.5
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl1
Nonbiodegradable0
Skin sensitization1
Acute aquatic toxicity4
Toxicophores0
Qed1
Synth0.785
Fsp32.191
Mce-180.647
Natural product-likeness41.143
Alarm nmr-2.192
Bms2
Chelating0
Pfizer4
GskAccepted
GoldentriangleAccepted