Chemoinformaics analysis of Terpinene
Molecular Weight | 136.238 | nRot | 1 |
Heavy Atom Molecular Weight | 120.11 | nRig | 6 |
Exact Molecular Weight | 136.125 | nRing | 1 |
Solubility: LogS | -2.989 | nHRing | 0 |
Solubility: LogP | 3.092 | 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 | 0.518 |
Synth | 3.113 |
Natural Product Likeliness | 2.528 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.474 |
Pgp-sub | 0.017 |
HIA | 0.004 |
CACO-2 | -4.475 |
MDCK | 0.0000202 |
BBB | 0.451 |
PPB | 0.932471 |
VDSS | 2.857 |
FU | 0.0953605 |
CYP1A2-inh | 0.549 |
CYP1A2-sub | 0.873 |
CYP2c19-inh | 0.14 |
CYP2c19-sub | 0.948 |
CYP2c9-inh | 0.12 |
CYP2c9-sub | 0.705 |
CYP2d6-inh | 0.595 |
CYP2d6-sub | 0.883 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.555 |
CL | 0.877 |
T12 | 0.616 |
hERG | 0.012 |
Ames | 0.02 |
ROA | 0.024 |
SkinSen | 0.815 |
Carcinogencity | 0.723 |
EI | 0.987 |
Respiratory | 0.159 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.938956 |