General Information
ZINC ID/ Molecule Name ZINC000028948373
Molecular Weight (Da) 325
SMILES CSC(=S)N1CCCS/C1=Nc1ccccc1C(C)C
Molecular Formula C15N2S3
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000028948373
Molar Refractivity 96.872
HBA 3
HBD 0
Rotatable Bonds 4
Heavy Atoms 20
LogP 5.578
Activity (Ki) in nM 1584.893
Polar Surface Area (PSA) 98.29
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000028948373
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 binding0.86677753
Pharmacokinetic Properties
Number of aromatic heavy atoms6
Fraction csp30.47
Ilogp3.2
Xlogp35.09
Wlogp4.5
Mlogp3.44
Silicos-it log p5.29
Consensus log p4.31
Esol log s-5.02
Esol solubility (mg/ml)3.12E-03
Esol solubility (mol/l)9.62E-06
Esol classModerately
Ali log s-6.9
Ali solubility (mg/ml)4.11E-05
Ali solubility (mol/l)1.27E-07
Ali classPoorly sol
Silicos-it logsw-4.44
Silicos-it solubility (mg/ml)1.19E-02
Silicos-it solubility (mol/l)3.66E-05
Silicos-it classModerately soluble
Pgp substrate
Log kp (cm/s)-4.67
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 accessibility3.59
Pharmacokinetic Properties
Logs-4.984
Logd4.363
Logp4.098
F (20%)0.001
F (30%)0.001
Mdck2.34E-05
Ppb0.981
Vdss1.676
Fu0.0163
Cyp1a2-inh0.981
Cyp1a2-sub0.82
Cyp2c19-inh0.942
Cyp2c19-sub0.812
Cl8.381
T120.12
H-ht0.61
Dili0.969
Roa0.071
Fdamdd0.08
Skinsen0.82
Ec0.009
Ei0.352
Respiratory0.935
Bcf2.389
Igc504.53
Lc505.677
Lc50dm5.63
Nr-ar0.02
Nr-ar-lbd0.004
Nr-ahr0.856
Nr-aromatase0.984
Nr-er0.561
Nr-er-lbd0.231
Nr-ppar-gamma0.869
Sr-are0.909
Sr-atad50.407
Sr-hse0.977
Sr-mmp0.906
Sr-p530.395
Vol315.222
Dense1.028
Flex14
Nstereo0.286
Nongenotoxic carcinogenicity0
Ld50 oral2
Genotoxic carcinogenicity
mutagenicity		0
Surechembl1
Nonbiodegradable4
Skin sensitization0
Acute aquatic toxicity4
Toxicophores1
Qed4
Synth0.72
Fsp32.928
Mce-180.467
Natural product-likeness27.273
Alarm nmr-1.391
Bms3
Chelating0
Pfizer4
GskRejected
GoldentriangleRejected