Chemoinformaics analysis of KOLAVENOLIC ACID
Molecular Weight | 322.489 | nRot | 4 |
Heavy Atom Molecular Weight | 288.217 | nRig | 13 |
Exact Molecular Weight | 322.251 | nRing | 2 |
Solubility: LogS | -3.544 | nHRing | 0 |
Solubility: LogP | 3.707 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | 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 | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 58.477 |
nHD | 2 | BPOL | 34.977 |
QED | 0.732 |
Synth | 4.296 |
Natural Product Likeliness | 2.754 |
NR-PPAR-gamma | 0.092 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.252 |
Pgp-sub | 0.001 |
HIA | 0.012 |
CACO-2 | -4.946 |
MDCK | 0.000022 |
BBB | 0.794 |
PPB | 0.955759 |
VDSS | 0.575 |
FU | 0.054186 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.779 |
CYP2c19-inh | 0.039 |
CYP2c19-sub | 0.873 |
CYP2c9-inh | 0.261 |
CYP2c9-sub | 0.447 |
CYP2d6-inh | 0.035 |
CYP2d6-sub | 0.257 |
CYP3a4-inh | 0.045 |
CYP3a4-sub | 0.186 |
CL | 3.631 |
T12 | 0.656 |
hERG | 0.02 |
Ames | 0.005 |
ROA | 0.021 |
SkinSen | 0.918 |
Carcinogencity | 0.033 |
EI | 0.181 |
Respiratory | 0.704 |
NR-Aromatase | 0.118 |
Antiviral | Yes |
Prediction | 0.605137 |