General Information
ZINC ID/ Molecule Name ZINC000028955327
Molecular Weight (Da) 446
SMILES CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN([C@H]1CCOC1)C2
Molecular Formula C23N3O4S1
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000028955327
Molar Refractivity 118.711
HBA 4
HBD 0
Rotatable Bonds 4
Heavy Atoms 31
LogP 2.429
Activity (Ki) in nM 27.542
Polar Surface Area (PSA) 80.23
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000028955327
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		+
Biodegradation0
Glucocorticoid receptor binding+
Thyroid receptor binding-
Androgen receptor binding+
Plasma protein binding0.28205329
Pharmacokinetic Properties
Number of aromatic heavy atoms9
Fraction csp30.61
Ilogp3.74
Xlogp32.27
Wlogp2.83
Mlogp2.63
Silicos-it log p2.1
Consensus log p2.71
Esol log s-3.92
Esol solubility (mg/ml)0.0539
Esol solubility (mol/l)0.000121
Esol classSoluble
Ali log s-3.59
Ali solubility (mg/ml)0.114
Ali solubility (mol/l)0.000256
Ali classSoluble
Silicos-it logsw-4.39
Silicos-it solubility (mg/ml)0.0181
Silicos-it solubility (mol/l)0.0000406
Silicos-it classModerately soluble
Pgp substrate
Log kp (cm/s)-7.41
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 accessibility4.52
Pharmacokinetic Properties
Logs-3.531
Logd2.393
Logp2.437
F (20%)0.402
F (30%)0.227
Mdck2.12E-05
Ppb0.538
Vdss1.632
Fu0.608
Cyp1a2-inh0.035
Cyp1a2-sub0.114
Cyp2c19-inh0.167
Cyp2c19-sub0.812
Cl5.608
T120.378
H-ht0.978
Dili0.824
Roa0.107
Fdamdd0.96
Skinsen0.131
Ec0.003
Ei0.01
Respiratory0.263
Bcf1.099
Igc503.246
Lc504.281
Lc50dm3.799
Nr-ar0.002
Nr-ar-lbd0.004
Nr-ahr0.124
Nr-aromatase0.292
Nr-er0.157
Nr-er-lbd0.822
Nr-ppar-gamma0.033
Sr-are0.603
Sr-atad50.007
Sr-hse0.323
Sr-mmp0.119
Sr-p530.733
Vol437.06
Dense1.019
Flex0.179
Nstereo1
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable1
Skin sensitization0
Acute aquatic toxicity0
Toxicophores2
Qed0.724
Synth3.355
Fsp30.609
Mce-18104.243
Natural product-likeness-0.96
Alarm nmr1
Bms0
Chelating0
Pfizer0
GskRejected
GoldentriangleAccepted