Chemoinformaics analysis of Neoisopulegol
Molecular Weight | 154.253 | nRot | 1 |
Heavy Atom Molecular Weight | 136.109 | nRig | 7 |
Exact Molecular Weight | 154.136 | nRing | 1 |
Solubility: LogS | -2.444 | nHRing | 0 |
Solubility: LogP | 2.795 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 29 | 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 | 18 | 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 | 29.5043 |
nHD | 1 | BPOL | 18.0577 |
QED | 0.575 |
Synth | 3.611 |
Natural Product Likeliness | 2.395 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.011 |
CACO-2 | -4.35 |
MDCK | 0.0000193 |
BBB | 0.941 |
PPB | 0.518761 |
VDSS | 1.227 |
FU | 0.390202 |
CYP1A2-inh | 0.267 |
CYP1A2-sub | 0.826 |
CYP2c19-inh | 0.031 |
CYP2c19-sub | 0.849 |
CYP2c9-inh | 0.018 |
CYP2c9-sub | 0.812 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.818 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.237 |
CL | 13.156 |
T12 | 0.314 |
hERG | 0.024 |
Ames | 0.036 |
ROA | 0.057 |
SkinSen | 0.237 |
Carcinogencity | 0.345 |
EI | 0.917 |
Respiratory | 0.611 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.928017 |