Chemoinformaics analysis of Abietal
Molecular Weight | 286.459 | nRot | 2 |
Heavy Atom Molecular Weight | 256.219 | nRig | 18 |
Exact Molecular Weight | 286.23 | nRing | 3 |
Solubility: LogS | -3.407 | nHRing | 0 |
Solubility: LogP | 2.716 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 54.2058 |
nHD | 0 | BPOL | 30.9642 |
QED | 0.756 |
Synth | 2.277 |
Natural Product Likeliness | 1.286 |
NR-PPAR-gamma | 0.767 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.991 |
HIA | 0.005 |
CACO-2 | -4.657 |
MDCK | 0.0000123 |
BBB | 0.026 |
PPB | 0.952277 |
VDSS | 0.536 |
FU | 0.0339477 |
CYP1A2-inh | 0.975 |
CYP1A2-sub | 0.728 |
CYP2c19-inh | 0.855 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.664 |
CYP2c9-sub | 0.954 |
CYP2d6-inh | 0.9 |
CYP2d6-sub | 0.891 |
CYP3a4-inh | 0.846 |
CYP3a4-sub | 0.145 |
CL | 7.806 |
T12 | 0.869 |
hERG | 0.043 |
Ames | 0.097 |
ROA | 0.238 |
SkinSen | 0.775 |
Carcinogencity | 0.28 |
EI | 0.96 |
Respiratory | 0.108 |
NR-Aromatase | 0.69 |
Antiviral | No |
Prediction | 0.738201 |