Chemoinformaics analysis of trans-Abienol
Molecular Weight | 290.491 | nRot | 3 |
Heavy Atom Molecular Weight | 256.219 | nRig | 13 |
Exact Molecular Weight | 290.261 | nRing | 2 |
Solubility: LogS | -5.068 | nHRing | 0 |
Solubility: LogP | 4.902 | 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 | 0.113 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.087 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.585 |
MDCK | 0.000015 |
BBB | 0.149 |
PPB | 0.941772 |
VDSS | 1.823 |
FU | 0.0548215 |
CYP1A2-inh | 0.044 |
CYP1A2-sub | 0.429 |
CYP2c19-inh | 0.217 |
CYP2c19-sub | 0.925 |
CYP2c9-inh | 0.231 |
CYP2c9-sub | 0.668 |
CYP2d6-inh | 0.106 |
CYP2d6-sub | 0.852 |
CYP3a4-inh | 0.409 |
CYP3a4-sub | 0.502 |
CL | 7.976 |
T12 | 0.21 |
hERG | 0.023 |
Ames | 0.006 |
ROA | 0.123 |
SkinSen | 0.777 |
Carcinogencity | 0.177 |
EI | 0.916 |
Respiratory | 0.948 |
NR-Aromatase | 0.07 |
Antiviral | No |
Prediction | 0.725311 |