Chemoinformaics analysis of D-Alpha-Pinene
Molecular Weight | 152.237 | nRot | 0 |
Heavy Atom Molecular Weight | 136.109 | nRig | 10 |
Exact Molecular Weight | 152.12 | nRing | 4 |
Solubility: LogS | -3.002 | nHRing | 1 |
Solubility: LogP | 2.889 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 10 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 28.1707 |
nHD | 0 | BPOL | 17.7873 |
QED | 0.485 |
Synth | 4.754 |
Natural Product Likeliness | 3.117 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.543 |
MDCK | 0.0000313 |
BBB | 0.896 |
PPB | 0.547063 |
VDSS | 1.939 |
FU | 0.530051 |
CYP1A2-inh | 0.109 |
CYP1A2-sub | 0.363 |
CYP2c19-inh | 0.053 |
CYP2c19-sub | 0.896 |
CYP2c9-inh | 0.21 |
CYP2c9-sub | 0.213 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.699 |
CYP3a4-inh | 0.019 |
CYP3a4-sub | 0.296 |
CL | 19.038 |
T12 | 0.18 |
hERG | 0.016 |
Ames | 0.006 |
ROA | 0.047 |
SkinSen | 0.102 |
Carcinogencity | 0.054 |
EI | 0.976 |
Respiratory | 0.965 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.933577 |