General Information
ZINC ID/ Molecule Name ZINC000028948380
Molecular Weight (Da) 339
SMILES CSC(=S)N1C[C@H](C)CS/C1=Nc1ccccc1C(C)C
Molecular Formula C16N2S3
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000028948380
Molar Refractivity 101.288
HBA 3
HBD 0
Rotatable Bonds 4
Heavy Atoms 21
LogP 6.027
Activity (Ki) in nM 97.724
Polar Surface Area (PSA) 98.29
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000028948380
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 binding0.89118337
Pharmacokinetic Properties
Number of aromatic heavy atoms6
Fraction csp30.5
Ilogp3.58
Xlogp35.52
Wlogp4.75
Mlogp3.69
Silicos-it log p5.39
Consensus log p4.59
Esol log s-5.36
Esol solubility (mg/ml)1.46E-03
Esol solubility (mol/l)4.32E-06
Esol classModerately
Ali log s-7.34
Ali solubility (mg/ml)1.54E-05
Ali solubility (mol/l)4.54E-08
Ali classPoorly sol
Silicos-it logsw-4.58
Silicos-it solubility (mg/ml)8.82E-03
Silicos-it solubility (mol/l)2.61E-05
Silicos-it classModerately soluble
Pgp substrate
Log kp (cm/s)-4.45
Lipinski number of violations0
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 alerts2
Leadlikeness number of violations1
Synthetic accessibility4.15
Pharmacokinetic Properties
Logs-5.109
Logd4.817
Logp4.434
F (20%)0.002
F (30%)0.002
Mdck2.37E-05
Ppb0.9825
Vdss1.582
Fu0.0162
Cyp1a2-inh0.965
Cyp1a2-sub0.768
Cyp2c19-inh0.944
Cyp2c19-sub0.869
Cl8.327
T120.072
H-ht0.522
Dili0.966
Roa0.12
Fdamdd0.784
Skinsen0.857
Ec0.013
Ei0.638
Respiratory0.938
Bcf2.629
Igc504.69
Lc505.997
Lc50dm5.756
Nr-ar0.015
Nr-ar-lbd0.008
Nr-ahr0.893
Nr-aromatase0.986
Nr-er0.527
Nr-er-lbd0.282
Nr-ppar-gamma0.935
Sr-are0.936
Sr-atad50.595
Sr-hse0.982
Sr-mmp0.938
Sr-p530.349
Vol332.518
Dense1.017
Flex14
Nstereo0.286
Nongenotoxic carcinogenicity1
Ld50 oral2
Genotoxic carcinogenicity
mutagenicity		0
Surechembl1
Nonbiodegradable4
Skin sensitization0
Acute aquatic toxicity4
Toxicophores1
Qed4
Synth0.694
Fsp33.532
Mce-180.5
Natural product-likeness42.25
Alarm nmr-0.972
Bms3
Chelating0
Pfizer4
GskRejected
GoldentriangleRejected