General Information
ZINC ID/ Molecule Name ZINC000028948325
Molecular Weight (Da) 353
SMILES CC(C)c1ccccc1/N=C1SCC(C)(C)CN1Cc1ccccc1
Molecular Formula C22N2S1
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000028948325
Molar Refractivity 109.517
HBA 2
HBD 0
Rotatable Bonds 4
Heavy Atoms 25
LogP 6.129
Activity (Ki) in nM 1348.963
Polar Surface Area (PSA) 40.9
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000028948325
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 binding1.18741738
Pharmacokinetic Properties
Number of aromatic heavy atoms12
Fraction csp30.41
Ilogp3.52
Xlogp36.09
Wlogp5.54
Mlogp4.91
Silicos-it log p5.92
Consensus log p5.2
Esol log s-5.95
Esol solubility (mg/ml)3.92E-04
Esol solubility (mol/l)1.11E-06
Esol classModerately
Ali log s-6.73
Ali solubility (mg/ml)6.57E-05
Ali solubility (mol/l)1.86E-07
Ali classPoorly sol
Silicos-it logsw-7.45
Silicos-it solubility (mg/ml)1.24E-05
Silicos-it solubility (mol/l)3.52E-08
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.13
Lipinski number of violations1
Ghose number of violations0
Veber number of violations0
Egan number of violations0
Muegge number of violations1
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts1
Leadlikeness number of violations2
Synthetic accessibility3.78
Pharmacokinetic Properties
Logs-5.76
Logd4.862
Logp5.578
F (20%)0.002
F (30%)0.001
Mdck2.53E-05
Ppb1.0004
Vdss1.38
Fu0.0094
Cyp1a2-inh0.308
Cyp1a2-sub0.914
Cyp2c19-inh0.871
Cyp2c19-sub0.889
Cl5.039
T120.053
H-ht0.247
Dili0.786
Roa0.092
Fdamdd0.174
Skinsen0.355
Ec0.004
Ei0.07
Respiratory0.907
Bcf2.574
Igc504.615
Lc505.529
Lc50dm6.245
Nr-ar0.615
Nr-ar-lbd0.007
Nr-ahr0.189
Nr-aromatase0.952
Nr-er0.685
Nr-er-lbd0.128
Nr-ppar-gamma0.094
Sr-are0.365
Sr-atad50.004
Sr-hse0.759
Sr-mmp0.781
Sr-p530.01
Vol385.446
Dense0.914
Flex19
Nstereo0.211
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization0
Acute aquatic toxicity1
Toxicophores0
Qed2
Synth0.663
Fsp32.585
Mce-180.409
Natural product-likeness39.484
Alarm nmr-0.639
Bms2
Chelating0
Pfizer1
GskRejected
GoldentriangleRejected