General Information
ZINC ID/ Molecule Name ZINC000040900126
Molecular Weight (Da) 395
SMILES Cc1ccc(NC(=O)[C@@H]2CCCCC2(C)C)cc1S(=O)(=O)N1CCOCC1
Molecular Formula C20N2O4S1
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000040900126
Molar Refractivity 105.433
HBA 4
HBD 1
Rotatable Bonds 4
Heavy Atoms 27
LogP 2.826
Activity (Ki) in nM 10.965
Polar Surface Area (PSA) 84.09
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000040900126
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 binding0.86376726
Pharmacokinetic Properties
Number of aromatic heavy atoms6
Fraction csp30.65
Ilogp3.27
Xlogp33.15
Wlogp3.68
Mlogp1.85
Silicos-it log p2.57
Consensus log p2.9
Esol log s-4.11
Esol solubility (mg/ml)0.031
Esol solubility (mol/l)0.0000785
Esol classModerately
Ali log s-4.59
Ali solubility (mg/ml)0.0102
Ali solubility (mol/l)0.000026
Ali classModerately
Silicos-it logsw-5.02
Silicos-it solubility (mg/ml)0.00375
Silicos-it solubility (mol/l)0.00000951
Silicos-it classModerately soluble
Pgp substrate
Log kp (cm/s)-6.47
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 accessibility3.76
Pharmacokinetic Properties
Logs-5.684
Logd3.605
Logp3.987
F (20%)0.045
F (30%)0.007
Mdck2.89E-05
Ppb0.9749
Vdss0.839
Fu0.0447
Cyp1a2-inh0.088
Cyp1a2-sub0.18
Cyp2c19-inh0.796
Cyp2c19-sub0.841
Cl6.655
T120.112
H-ht0.354
Dili0.954
Roa0.14
Fdamdd0.36
Skinsen0.07
Ec0.003
Ei0.012
Respiratory0.213
Bcf0.836
Igc503.931
Lc504.797
Lc50dm4.748
Nr-ar0.011
Nr-ar-lbd0.012
Nr-ahr0.438
Nr-aromatase0.939
Nr-er0.32
Nr-er-lbd0.013
Nr-ppar-gamma0.053
Sr-are0.804
Sr-atad50.003
Sr-hse0.024
Sr-mmp0.886
Sr-p530.034
Vol393.924
Dense1.001
Flex0.238
Nstereo1
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		1
Surechembl0
Nonbiodegradable1
Skin sensitization4
Acute aquatic toxicity0
Toxicophores1
Qed0.851
Synth2.846
Fsp30.65
Mce-1875.727
Natural product-likeness-1.361
Alarm nmr1
Bms0
Chelating0
Pfizer0
GskAccepted
GoldentriangleAccepted