Chemoinformaics analysis of 2-METHYLPENTADECANE-2-THIOL
Molecular Weight | 258.515 | nRot | 12 |
Heavy Atom Molecular Weight | 224.243 | nRig | 0 |
Exact Molecular Weight | 258.238 | nRing | 0 |
Solubility: LogS | -6.848 | nHRing | 0 |
Solubility: LogP | 7.74 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 52.291 |
nHD | 1 | BPOL | 36.569 |
QED | 0.304 |
Synth | 2.237 |
Natural Product Likeliness | 0.317 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.621 |
MDCK | 0.00000843 |
BBB | 0.013 |
PPB | 1.00981 |
VDSS | 3.936 |
FU | 0.0203189 |
CYP1A2-inh | 0.229 |
CYP1A2-sub | 0.219 |
CYP2c19-inh | 0.421 |
CYP2c19-sub | 0.168 |
CYP2c9-inh | 0.137 |
CYP2c9-sub | 0.953 |
CYP2d6-inh | 0.05 |
CYP2d6-sub | 0.12 |
CYP3a4-inh | 0.281 |
CYP3a4-sub | 0.074 |
CL | 5.334 |
T12 | 0.076 |
hERG | 0.014 |
Ames | 0.006 |
ROA | 0.025 |
SkinSen | 0.909 |
Carcinogencity | 0.037 |
EI | 0.973 |
Respiratory | 0.314 |
NR-Aromatase | 0.03 |
Antiviral | Yes |
Prediction | 0.670036 |