Chemoinformaics analysis of P-MENTHA-1,8-DIENE
Molecular Weight | 136.238 | nRot | 1 |
Heavy Atom Molecular Weight | 120.11 | nRig | 7 |
Exact Molecular Weight | 136.125 | nRing | 1 |
Solubility: LogS | -4.239 | nHRing | 0 |
Solubility: LogP | 4.368 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 26 | 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 | 16 | 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 | 27.3687 |
nHD | 0 | BPOL | 16.0513 |
QED | 0.485 |
Synth | 3.165 |
Natural Product Likeliness | 2.359 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.32 |
MDCK | 0.0000193 |
BBB | 0.989 |
PPB | 0.863817 |
VDSS | 3.373 |
FU | 0.0924445 |
CYP1A2-inh | 0.678 |
CYP1A2-sub | 0.652 |
CYP2c19-inh | 0.223 |
CYP2c19-sub | 0.834 |
CYP2c9-inh | 0.06 |
CYP2c9-sub | 0.804 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.874 |
CYP3a4-inh | 0.057 |
CYP3a4-sub | 0.253 |
CL | 11.517 |
T12 | 0.233 |
hERG | 0.023 |
Ames | 0.007 |
ROA | 0.017 |
SkinSen | 0.355 |
Carcinogencity | 0.922 |
EI | 0.981 |
Respiratory | 0.216 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.938956 |