General Information
ZINC ID/ Molecule Name ZINC000040900136
Molecular Weight (Da) 381
SMILES Cc1ccc(NC(=O)[C@@H]2CCCC[C@H]2C)cc1S(=O)(=O)N1CCOCC1
Molecular Formula C19N2O4S1
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000040900136
Molar Refractivity 100.958
HBA 4
HBD 1
Rotatable Bonds 4
Heavy Atoms 26
LogP 2.619
Activity (Ki) in nM 1819.7
Polar Surface Area (PSA) 84.09
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000040900136
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 binding0.85629117
Pharmacokinetic Properties
Number of aromatic heavy atoms6
Fraction csp30.63
Ilogp3.17
Xlogp32.76
Wlogp3.29
Mlogp1.62
Silicos-it log p2.07
Consensus log p2.58
Esol log s-3.78
Esol solubility (mg/ml)0.0633
Esol solubility (mol/l)0.000166
Esol classSoluble
Ali log s-4.18
Ali solubility (mg/ml)0.0251
Ali solubility (mol/l)0.0000659
Ali classModerately
Silicos-it logsw-4.43
Silicos-it solubility (mg/ml)0.0142
Silicos-it solubility (mol/l)0.0000374
Silicos-it classModerately soluble
Pgp substrate
Log kp (cm/s)-6.66
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 accessibility3.91
Pharmacokinetic Properties
Logs-5.2
Logd3.341
Logp3.562
F (20%)0.063
F (30%)0.006
Mdck-
Ppb97.47%
Vdss0.748
Fu3.19%
Cyp1a2-inh0.138
Cyp1a2-sub0.443
Cyp2c19-inh0.739
Cyp2c19-sub0.875
Cl8.125
T120.19
H-ht0.644
Dili0.973
Roa0.29
Fdamdd0.229
Skinsen0.069
Ec0.003
Ei0.02
Respiratory0.103
Bcf0.697
Igc503.418
Lc504.402
Lc50dm4.19
Nr-ar0.013
Nr-ar-lbd0.005
Nr-ahr0.591
Nr-aromatase0.92
Nr-er0.27
Nr-er-lbd0.012
Nr-ppar-gamma0.012
Sr-are0.696
Sr-atad50.006
Sr-hse0.028
Sr-mmp0.792
Sr-p530.085
Vol376.628
Dense1.009
Flex0.238
Nstereo2
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		1
Surechembl0
Nonbiodegradable1
Skin sensitization4
Acute aquatic toxicity-
Toxicophores1
Qed0.871
Synth2.907
Fsp30.632
Mce-1869.258
Natural product-likeness-1.806
Alarm nmr1
Bms0
Chelating0
Pfizer-
GskAccepted
GoldentriangleAccepted