General Information
ZINC ID/ Molecule Name ZINC000028126289
Molecular Weight (Da) 385
SMILES CC(=O)[C@@H](Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccccc1
Molecular Formula C24N2O1S1
Action Inverse Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000028126289
Molar Refractivity 115.391
HBA 2
HBD 1
Rotatable Bonds 6
Heavy Atoms 28
LogP 5.385
Activity (Ki) in nM 7079.46
Polar Surface Area (PSA) 71.05
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000028126289
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 binding1.0640732
Pharmacokinetic Properties
Number of aromatic heavy atoms23
Fraction csp30.08
Ilogp1.62
Xlogp35.68
Wlogp5.84
Mlogp3.64
Silicos-it log p6.19
Consensus log p4.6
Esol log s-6.01
Esol solubility (mg/ml)0.000372
Esol solubility (mol/l)0.00000096
Esol classPoorly sol
Ali log s-6.94
Ali solubility (mg/ml)0.0000444
Ali solubility (mol/l)0.00000011
Ali classPoorly sol
Silicos-it logsw-9.22
Silicos-it solubility (mg/ml)0.00000023
Silicos-it solubility (mol/l)6.08E-10
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.61
Lipinski number of violations0
Ghose number of violations1
Veber number of violations0
Egan number of violations0
Muegge number of violations1
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations2
Synthetic accessibility3.73
Pharmacokinetic Properties
Logs-5.389
Logd4.545
Logp4.823
F (20%)0.055
F (30%)0
Mdck-
Ppb100.84%
Vdss0.585
Fu1.07%
Cyp1a2-inh0.955
Cyp1a2-sub0.432
Cyp2c19-inh0.951
Cyp2c19-sub0.055
Cl10.042
T120.179
H-ht0.9
Dili0.987
Roa0.023
Fdamdd0.052
Skinsen0.769
Ec0.004
Ei0.828
Respiratory0.948
Bcf2.088
Igc505.193
Lc507.22
Lc50dm6.172
Nr-ar0.004
Nr-ar-lbd0.544
Nr-ahr0.733
Nr-aromatase0.938
Nr-er0.49
Nr-er-lbd0.069
Nr-ppar-gamma0.971
Sr-are0.965
Sr-atad50.139
Sr-hse0.011
Sr-mmp0.929
Sr-p530.363
Vol407.09
Dense0.944
Flex0.25
Nstereo1
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable1
Skin sensitization2
Acute aquatic toxicity-
Toxicophores1
Qed0.405
Synth2.603
Fsp30.083
Mce-1840
Natural product-likeness-0.889
Alarm nmr2
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted