Chemoinformaics analysis of o-Menth-8-ene
Molecular Weight | 138.254 | nRot | 1 |
Heavy Atom Molecular Weight | 120.11 | nRig | 7 |
Exact Molecular Weight | 138.141 | nRing | 1 |
Solubility: LogS | -4.433 | nHRing | 0 |
Solubility: LogP | 4.182 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 28 | 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 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 28.7023 |
nHD | 0 | BPOL | 18.0577 |
QED | 0.487 |
Synth | 3.099 |
Natural Product Likeliness | 1.184 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.364 |
MDCK | 0.0000166 |
BBB | 0.992 |
PPB | 0.830788 |
VDSS | 2.865 |
FU | 0.158434 |
CYP1A2-inh | 0.723 |
CYP1A2-sub | 0.894 |
CYP2c19-inh | 0.243 |
CYP2c19-sub | 0.875 |
CYP2c9-inh | 0.196 |
CYP2c9-sub | 0.762 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.86 |
CYP3a4-inh | 0.139 |
CYP3a4-sub | 0.313 |
CL | 10.097 |
T12 | 0.165 |
hERG | 0.025 |
Ames | 0.039 |
ROA | 0.044 |
SkinSen | 0.297 |
Carcinogencity | 0.217 |
EI | 0.981 |
Respiratory | 0.569 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.948147 |