Chemoinformaics analysis of (+)-Isomenthol
Molecular Weight | 156.269 | nRot | 1 |
Heavy Atom Molecular Weight | 136.109 | nRig | 6 |
Exact Molecular Weight | 156.151 | nRing | 1 |
Solubility: LogS | -2.618 | nHRing | 0 |
Solubility: LogP | 3.532 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 30.8379 |
nHD | 1 | BPOL | 20.0641 |
QED | 0.618 |
Synth | 3.353 |
Natural Product Likeliness | 1.864 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.939 |
HIA | 0.004 |
CACO-2 | -4.431 |
MDCK | 0.0000235 |
BBB | 0.329 |
PPB | 0.885639 |
VDSS | 1.424 |
FU | 0.106205 |
CYP1A2-inh | 0.503 |
CYP1A2-sub | 0.74 |
CYP2c19-inh | 0.04 |
CYP2c19-sub | 0.91 |
CYP2c9-inh | 0.19 |
CYP2c9-sub | 0.681 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.2 |
CYP3a4-inh | 0.032 |
CYP3a4-sub | 0.33 |
CL | 10.25 |
T12 | 0.58 |
hERG | 0.046 |
Ames | 0.016 |
ROA | 0.051 |
SkinSen | 0.55 |
Carcinogencity | 0.144 |
EI | 0.989 |
Respiratory | 0.629 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.905283 |