General Information
ZINC ID/ Molecule Name ZINC000096938613
Molecular Weight (Da) 275
SMILES CC(C)CCNC(=O)/C=C/C=C/C=C/c1cccs1
Molecular Formula C16N1O1S1
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000096938613
Molar Refractivity 85.553
HBA 1
HBD 1
Rotatable Bonds 7
Heavy Atoms 19
LogP 3.534
Activity (Ki) in nM 5011.872
Polar Surface Area (PSA) 57.34
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000096938613
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 binding1.077
Pharmacokinetic Properties
Number of aromatic heavy atoms5
Fraction csp30.31
Ilogp3.54
Xlogp34.32
Wlogp3.93
Mlogp2.89
Silicos-it log p5.08
Consensus log p3.95
Esol log s-3.94
Esol solubility (mg/ml)0.0319
Esol solubility (mol/l)0.000116
Esol classSoluble
Ali log s-5.24
Ali solubility (mg/ml)0.00159
Ali solubility (mol/l)0.00000578
Ali classModerately
Silicos-it logsw-3.57
Silicos-it solubility (mg/ml)0.0745
Silicos-it solubility (mol/l)0.00027
Silicos-it classSoluble
Pgp substrate
Log kp (cm/s)-4.91
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 alerts2
Leadlikeness number of violations2
Synthetic accessibility3.27
Pharmacokinetic Properties
Logs-4.295
Logd3.878
Logp3.314
F (20%)0.282
F (30%)0.073
Mdck6.13E-05
Ppb0.927
Vdss0.582
Fu0.0679
Cyp1a2-inh0.884
Cyp1a2-sub0.155
Cyp2c19-inh0.944
Cyp2c19-sub0.274
Cl2.796
T120.124
H-ht0.476
Dili0.747
Roa0.01
Fdamdd0.028
Skinsen0.8
Ec0.092
Ei0.891
Respiratory0.879
Bcf0.858
Igc504.081
Lc504.59
Lc50dm4.285
Nr-ar0.001
Nr-ar-lbd0.004
Nr-ahr0.025
Nr-aromatase0.005
Nr-er0.962
Nr-er-lbd0.725
Nr-ppar-gamma0.011
Sr-are0.938
Sr-atad50.809
Sr-hse0.209
Sr-mmp0.019
Sr-p530.885
Vol299.213
Dense0.92
Flex0.889
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl2
Nonbiodegradable0
Skin sensitization3
Acute aquatic toxicity3
Toxicophores4
Qed0.59
Synth2.725
Fsp30.312
Mce-186
Natural product-likeness-0.654
Alarm nmr2
Bms1
Chelating0
Pfizer3
GskAccepted
GoldentriangleAccepted