General Information
ZINC ID/ Molecule Name ZINC000101393821
Molecular Weight (Da) 421
SMILES Cc1ccc(C(=O)N[C@H]2C(C)(C)[C@@H]3CC[C@]2(C)C3)cc1S(=O)(=O)N1CCOCC1
Molecular Formula C22N2O4S1
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000101393821
Molar Refractivity 112.501
HBA 4
HBD 1
Rotatable Bonds 4
Heavy Atoms 29
LogP 2.797
Activity (Ki) in nM 3.89
Polar Surface Area (PSA) 84.09
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000101393821
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 binding0.8629722
Pharmacokinetic Properties
Number of aromatic heavy atoms6
Fraction csp30.68
Ilogp0
Xlogp33.31
Wlogp3.66
Mlogp2.29
Silicos-it log p2.91
Consensus log p2.43
Esol log s-4.36
Esol solubility (mg/ml)0.0185
Esol solubility (mol/l)0.0000441
Esol classModerately
Ali log s-4.75
Ali solubility (mg/ml)0.00745
Ali solubility (mol/l)0.0000177
Ali classModerately
Silicos-it logsw-5.42
Silicos-it solubility (mg/ml)0.00161
Silicos-it solubility (mol/l)0.00000383
Silicos-it classModerately soluble
Pgp substrate
Log kp (cm/s)-6.52
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 accessibility4.96
Pharmacokinetic Properties
Logs-5.105
Logd3.676
Logp4.031
F (20%)0.013
F (30%)0.043
Mdck2.22E-05
Ppb0.9689
Vdss0.457
Fu0.034
Cyp1a2-inh0.063
Cyp1a2-sub0.233
Cyp2c19-inh0.689
Cyp2c19-sub0.811
Cl3.997
T120.171
H-ht0.355
Dili0.977
Roa0.029
Fdamdd0.907
Skinsen0.06
Ec0.003
Ei0.013
Respiratory0.023
Bcf0.639
Igc504.133
Lc504.972
Lc50dm5.586
Nr-ar0.017
Nr-ar-lbd0.005
Nr-ahr0.052
Nr-aromatase0.484
Nr-er0.175
Nr-er-lbd0.009
Nr-ppar-gamma0.02
Sr-are0.685
Sr-atad50.002
Sr-hse0.012
Sr-mmp0.702
Sr-p530.012
Vol419.96
Dense1.001
Flex0.217
Nstereo3
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable1
Skin sensitization0
Acute aquatic toxicity0
Toxicophores0
Qed0.813
Synth4.144
Fsp30.682
Mce-18100.649
Natural product-likeness-0.785
Alarm nmr1
Bms0
Chelating0
Pfizer0
GskRejected
GoldentriangleAccepted