Chemoinformaics analysis of 3-Mercapto-2-methylpentan-1-ol
Molecular Weight | 134.244 | nRot | 3 |
Heavy Atom Molecular Weight | 120.132 | nRig | 4 |
Exact Molecular Weight | 134.077 | nRing | 0 |
Solubility: LogS | -6.213 | nHRing | 0 |
Solubility: LogP | 12.092 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 23.0571 |
nHD | 2 | BPOL | 16.5049 |
QED | 0.044 |
Synth | 2.681 |
Natural Product Likeliness | 0.501 |
NR-PPAR-gamma | 0.217 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.999 |
HIA | 0.009 |
CACO-2 | -5.067 |
MDCK | 0.0000111 |
BBB | 0.003 |
PPB | 1.02424 |
VDSS | 2.187 |
FU | 0.0117361 |
CYP1A2-inh | 0.049 |
CYP1A2-sub | 0.117 |
CYP2c19-inh | 0.107 |
CYP2c19-sub | 0.035 |
CYP2c9-inh | 0.055 |
CYP2c9-sub | 0.978 |
CYP2d6-inh | 0.04 |
CYP2d6-sub | 0.014 |
CYP3a4-inh | 0.249 |
CYP3a4-sub | 0.016 |
CL | 5.502 |
T12 | 0.084 |
hERG | 0.286 |
Ames | 0.005 |
ROA | 0.003 |
SkinSen | 0.99 |
Carcinogencity | 0.114 |
EI | 0.19 |
Respiratory | 0.203 |
NR-Aromatase | 0.205 |
Antiviral | No |
Prediction | 0.951689 |