General Information
ZINC ID/ Molecule Name ZINC000028955389
Molecular Weight (Da) 466
SMILES CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(Cc1ccccc1)C2
Molecular Formula C26N3O3S1
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000028955389
Molar Refractivity 129.714
HBA 3
HBD 0
Rotatable Bonds 5
Heavy Atoms 33
LogP 4.234
Activity (Ki) in nM 1258.93
Polar Surface Area (PSA) 71
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000028955389
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 binding0.51717048
Pharmacokinetic Properties
Number of aromatic heavy atoms15
Fraction csp30.42
Ilogp3.82
Xlogp33.72
Wlogp4.09
Mlogp3.83
Silicos-it log p3.27
Consensus log p3.75
Esol log s-5.01
Esol solubility (mg/ml)0.00454
Esol solubility (mol/l)0.00000976
Esol classModerately
Ali log s-4.9
Ali solubility (mg/ml)0.00583
Ali solubility (mol/l)0.0000125
Ali classModerately
Silicos-it logsw-6.67
Silicos-it solubility (mg/ml)0.0000989
Silicos-it solubility (mol/l)0.00000021
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-6.5
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 accessibility3.69
Pharmacokinetic Properties
Logs-4.608
Logd3.786
Logp4.11
F (20%)0.008
F (30%)0.018
Mdck-
Ppb75.23%
Vdss1.778
Fu33.92%
Cyp1a2-inh0.118
Cyp1a2-sub0.24
Cyp2c19-inh0.854
Cyp2c19-sub0.571
Cl6.419
T120.227
H-ht0.974
Dili0.934
Roa0.175
Fdamdd0.935
Skinsen0.082
Ec0.003
Ei0.01
Respiratory0.134
Bcf1.219
Igc504.347
Lc505.471
Lc50dm4.109
Nr-ar0.005
Nr-ar-lbd0.008
Nr-ahr0.182
Nr-aromatase0.606
Nr-er0.188
Nr-er-lbd0.849
Nr-ppar-gamma0.217
Sr-are0.535
Sr-atad50.019
Sr-hse0.525
Sr-mmp0.187
Sr-p530.653
Vol472.248
Dense0.985
Flex0.207
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization0
Acute aquatic toxicity-
Toxicophores2
Qed0.566
Synth2.6
Fsp30.423
Mce-1868.973
Natural product-likeness-1.217
Alarm nmr1
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted