Chemoinformaics analysis of FRIEDELIN-3BETA-OL
Molecular Weight | 428.745 | nRot | 0 |
Heavy Atom Molecular Weight | 376.329 | nRig | 26 |
Exact Molecular Weight | 428.402 | nRing | 5 |
Solubility: LogS | -6.749 | nHRing | 0 |
Solubility: LogP | 7.636 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 85.5752 |
nHD | 1 | BPOL | 52.1668 |
QED | 0.412 |
Synth | 4.795 |
Natural Product Likeliness | 2.71 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.053 |
Pgp-sub | 0 |
HIA | 0.061 |
CACO-2 | -5.114 |
MDCK | 0.00000631 |
BBB | 0.434 |
PPB | 0.986727 |
VDSS | 1.687 |
FU | 0.0199619 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.564 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.972 |
CYP2c9-inh | 0.045 |
CYP2c9-sub | 0.384 |
CYP2d6-inh | 0.064 |
CYP2d6-sub | 0.703 |
CYP3a4-inh | 0.125 |
CYP3a4-sub | 0.476 |
CL | 19.46 |
T12 | 0.019 |
hERG | 0.015 |
Ames | 0.052 |
ROA | 0.065 |
SkinSen | 0.792 |
Carcinogencity | 0.008 |
EI | 0.488 |
Respiratory | 0.697 |
NR-Aromatase | 0.531 |
Antiviral | No |
Prediction | 0.681019 |