Chemoinformaics analysis of CARDANOL
Molecular Weight | 298.47 | nRot | 12 |
Heavy Atom Molecular Weight | 268.23 | nRig | 9 |
Exact Molecular Weight | 298.23 | nRing | 1 |
Solubility: LogS | -5.666 | nHRing | 0 |
Solubility: LogP | 7.013 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | 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 | 30 | 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 | 55.8758 |
nHD | 1 | BPOL | 30.0962 |
QED | 0.352 |
Synth | 2.527 |
Natural Product Likeliness | 1.38 |
NR-PPAR-gamma | 0.882 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.684 |
MDCK | 0.0000149 |
BBB | 0.424 |
PPB | 0.993798 |
VDSS | 2.095 |
FU | 0.00959575 |
CYP1A2-inh | 0.97 |
CYP1A2-sub | 0.162 |
CYP2c19-inh | 0.886 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.794 |
CYP2c9-sub | 0.966 |
CYP2d6-inh | 0.826 |
CYP2d6-sub | 0.874 |
CYP3a4-inh | 0.842 |
CYP3a4-sub | 0.107 |
CL | 8.891 |
T12 | 0.366 |
hERG | 0.017 |
Ames | 0.059 |
ROA | 0.01 |
SkinSen | 0.976 |
Carcinogencity | 0.133 |
EI | 0.99 |
Respiratory | 0.756 |
NR-Aromatase | 0.234 |
Antiviral | Yes |
Prediction | 0.575079 |