Chemoinformaics analysis of Abietane
Molecular Weight | 276.508 | nRot | 1 |
Heavy Atom Molecular Weight | 240.22 | nRig | 16 |
Exact Molecular Weight | 276.282 | nRing | 3 |
Solubility: LogS | -6.591 | nHRing | 0 |
Solubility: LogP | 7.123 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 57.4045 |
nHD | 0 | BPOL | 36.1155 |
QED | 0.527 |
Synth | 3.854 |
Natural Product Likeliness | 2.472 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.785 |
Pgp-sub | 0.005 |
HIA | 0.003 |
CACO-2 | -4.636 |
MDCK | 0.00000798 |
BBB | 0.364 |
PPB | 0.960886 |
VDSS | 2.066 |
FU | 0.023216 |
CYP1A2-inh | 0.139 |
CYP1A2-sub | 0.575 |
CYP2c19-inh | 0.246 |
CYP2c19-sub | 0.914 |
CYP2c9-inh | 0.345 |
CYP2c9-sub | 0.614 |
CYP2d6-inh | 0.048 |
CYP2d6-sub | 0.436 |
CYP3a4-inh | 0.516 |
CYP3a4-sub | 0.447 |
CL | 8.008 |
T12 | 0.038 |
hERG | 0.167 |
Ames | 0.011 |
ROA | 0.036 |
SkinSen | 0.968 |
Carcinogencity | 0.218 |
EI | 0.914 |
Respiratory | 0.473 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.631975 |