General Information
ZINC ID/ Molecule Name ZINC000028955369
Molecular Weight (Da) 418
SMILES CCCN1Cc2c(n(S(=O)(=O)CC)c3ccc(C(=O)N4CCC(C)CC4)cc23)C1
Molecular Formula C22N3O3S1
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000028955369
Molar Refractivity 114.373
HBA 3
HBD 0
Rotatable Bonds 5
Heavy Atoms 29
LogP 3.523
Activity (Ki) in nM 0.794
Polar Surface Area (PSA) 71
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000028955369
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 binding0.72587573
Pharmacokinetic Properties
Number of aromatic heavy atoms9
Fraction csp30.59
Ilogp3.58
Xlogp33.12
Wlogp3.45
Mlogp3.21
Silicos-it log p2.61
Consensus log p3.19
Esol log s-4.23
Esol solubility (mg/ml)0.0247
Esol solubility (mol/l)0.0000591
Esol classModerately
Ali log s-4.28
Ali solubility (mg/ml)0.0219
Ali solubility (mol/l)0.0000525
Ali classModerately
Silicos-it logsw-5
Silicos-it solubility (mg/ml)0.00421
Silicos-it solubility (mol/l)0.0000101
Silicos-it classModerately soluble
Pgp substrate
Log kp (cm/s)-6.63
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 accessibility3.53
Pharmacokinetic Properties
Logs-4.146
Logd3.28
Logp3.699
F (20%)0.083
F (30%)0.021
Mdck2.52E-05
Ppb0.6365
Vdss2.169
Fu0.5663
Cyp1a2-inh0.076
Cyp1a2-sub0.474
Cyp2c19-inh0.286
Cyp2c19-sub0.848
Cl5.883
T120.309
H-ht0.948
Dili0.903
Roa0.106
Fdamdd0.919
Skinsen0.137
Ec0.003
Ei0.011
Respiratory0.344
Bcf0.986
Igc503.443
Lc504.867
Lc50dm3.882
Nr-ar0.008
Nr-ar-lbd0.005
Nr-ahr0.1
Nr-aromatase0.205
Nr-er0.138
Nr-er-lbd0.847
Nr-ppar-gamma0.108
Sr-are0.46
Sr-atad50.022
Sr-hse0.506
Sr-mmp0.047
Sr-p530.672
Vol419.53
Dense0.994
Flex0.261
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization0
Acute aquatic toxicity0
Toxicophores2
Qed0.748
Synth2.716
Fsp30.591
Mce-1860
Natural product-likeness-1.332
Alarm nmr1
Bms0
Chelating0
Pfizer0
GskRejected
GoldentriangleAccepted