Chemoinformaics analysis of alpha-terpene
Molecular Weight | 154.253 | nRot | 1 |
Heavy Atom Molecular Weight | 136.109 | nRig | 6 |
Exact Molecular Weight | 154.136 | nRing | 1 |
Solubility: LogS | -2.183 | nHRing | 0 |
Solubility: LogP | 3.084 | 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 | 0 |
No. of Hydrogen atom | 18 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 29.5043 |
nHD | 1 | BPOL | 18.0577 |
QED | 0.575 |
Synth | 3.214 |
Natural Product Likeliness | 2.436 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.193 |
MDCK | 0.0000197 |
BBB | 0.981 |
PPB | 0.898799 |
VDSS | 1.307 |
FU | 0.136864 |
CYP1A2-inh | 0.112 |
CYP1A2-sub | 0.301 |
CYP2c19-inh | 0.06 |
CYP2c19-sub | 0.83 |
CYP2c9-inh | 0.059 |
CYP2c9-sub | 0.87 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.311 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.207 |
CL | 8.942 |
T12 | 0.527 |
hERG | 0.008 |
Ames | 0.003 |
ROA | 0.012 |
SkinSen | 0.361 |
Carcinogencity | 0.71 |
EI | 0.982 |
Respiratory | 0.03 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.929017 |