Chemoinformaics analysis of Abienol
Molecular Weight | 290.491 | nRot | 3 |
Heavy Atom Molecular Weight | 256.219 | nRig | 13 |
Exact Molecular Weight | 290.261 | nRing | 2 |
Solubility: LogS | -5.532 | nHRing | 0 |
Solubility: LogP | 5.677 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 55 | 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 | 2 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 56.873 |
nHD | 1 | BPOL | 34.109 |
QED | 0.68 |
Synth | 4.286 |
Natural Product Likeliness | 3.225 |
NR-PPAR-gamma | 0.046 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.159 |
Pgp-sub | 0 |
HIA | 0.008 |
CACO-2 | -4.675 |
MDCK | 0.00000794 |
BBB | 0.329 |
PPB | 0.929844 |
VDSS | 1.714 |
FU | 0.0544926 |
CYP1A2-inh | 0.04 |
CYP1A2-sub | 0.492 |
CYP2c19-inh | 0.231 |
CYP2c19-sub | 0.951 |
CYP2c9-inh | 0.246 |
CYP2c9-sub | 0.691 |
CYP2d6-inh | 0.06 |
CYP2d6-sub | 0.875 |
CYP3a4-inh | 0.294 |
CYP3a4-sub | 0.469 |
CL | 12.538 |
T12 | 0.122 |
hERG | 0.013 |
Ames | 0.004 |
ROA | 0.042 |
SkinSen | 0.532 |
Carcinogencity | 0.038 |
EI | 0.89 |
Respiratory | 0.937 |
NR-Aromatase | 0.151 |
Antiviral | No |
Prediction | 0.725311 |