Chemoinformaics analysis of 1(7),4,8-o-Menthatriene
Molecular Weight | 134.222 | nRot | 1 |
Heavy Atom Molecular Weight | 120.11 | nRig | 8 |
Exact Molecular Weight | 134.11 | nRing | 1 |
Solubility: LogS | -3.127 | nHRing | 0 |
Solubility: LogP | 3.214 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | 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 | 10 | 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 | 0 | APOL | 26.0351 |
nHD | 0 | BPOL | 14.0449 |
QED | 0.483 |
Synth | 4.047 |
Natural Product Likeliness | 2.148 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.39 |
MDCK | 0.000025 |
BBB | 0.993 |
PPB | 0.567131 |
VDSS | 1.101 |
FU | 0.19687 |
CYP1A2-inh | 0.327 |
CYP1A2-sub | 0.565 |
CYP2c19-inh | 0.086 |
CYP2c19-sub | 0.756 |
CYP2c9-inh | 0.025 |
CYP2c9-sub | 0.74 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.879 |
CYP3a4-inh | 0.053 |
CYP3a4-sub | 0.246 |
CL | 12.609 |
T12 | 0.223 |
hERG | 0.003 |
Ames | 0.017 |
ROA | 0.024 |
SkinSen | 0.043 |
Carcinogencity | 0.954 |
EI | 0.763 |
Respiratory | 0.793 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.948161 |