Chemoinformaics analysis of ANACARDOL
Molecular Weight | 302.502 | nRot | 13 |
Heavy Atom Molecular Weight | 268.23 | nRig | 7 |
Exact Molecular Weight | 302.261 | nRing | 1 |
Solubility: LogS | -6.024 | nHRing | 0 |
Solubility: LogP | 7.967 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 58.543 |
nHD | 1 | BPOL | 34.109 |
QED | 0.314 |
Synth | 2.074 |
Natural Product Likeliness | 0.845 |
NR-PPAR-gamma | 0.811 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.774 |
MDCK | 0.00000994 |
BBB | 0.229 |
PPB | 0.987676 |
VDSS | 3.548 |
FU | 0.0081735 |
CYP1A2-inh | 0.784 |
CYP1A2-sub | 0.186 |
CYP2c19-inh | 0.727 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.307 |
CYP2c9-sub | 0.975 |
CYP2d6-inh | 0.699 |
CYP2d6-sub | 0.358 |
CYP3a4-inh | 0.651 |
CYP3a4-sub | 0.084 |
CL | 7.138 |
T12 | 0.234 |
hERG | 0.2 |
Ames | 0.012 |
ROA | 0.026 |
SkinSen | 0.969 |
Carcinogencity | 0.053 |
EI | 0.966 |
Respiratory | 0.147 |
NR-Aromatase | 0.371 |
Antiviral | No |
Prediction | 0.565982 |