Chemoinformaics analysis of BETA-PINONE
Molecular Weight | 138.21 | nRot | 0 |
Heavy Atom Molecular Weight | 124.098 | nRig | 9 |
Exact Molecular Weight | 138.104 | nRing | 3 |
Solubility: LogS | -2.496 | nHRing | 0 |
Solubility: LogP | 2.12 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 25.1671 |
nHD | 0 | BPOL | 14.9129 |
QED | 0.5 |
Synth | 4.076 |
Natural Product Likeliness | 2.399 |
NR-PPAR-gamma | 0.027 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.483 |
MDCK | 0.0000254 |
BBB | 0.972 |
PPB | 0.467806 |
VDSS | 0.882 |
FU | 0.497797 |
CYP1A2-inh | 0.095 |
CYP1A2-sub | 0.343 |
CYP2c19-inh | 0.07 |
CYP2c19-sub | 0.782 |
CYP2c9-inh | 0.215 |
CYP2c9-sub | 0.873 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.825 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.226 |
CL | 13.867 |
T12 | 0.471 |
hERG | 0.007 |
Ames | 0.008 |
ROA | 0.092 |
SkinSen | 0.128 |
Carcinogencity | 0.047 |
EI | 0.936 |
Respiratory | 0.531 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.943122 |