Chemoinformaics analysis of Kolavenic acid
Molecular Weight | 304.474 | nRot | 4 |
Heavy Atom Molecular Weight | 272.218 | nRig | 13 |
Exact Molecular Weight | 304.24 | nRing | 2 |
Solubility: LogS | -4.431 | nHRing | 0 |
Solubility: LogP | 4.981 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 56.3414 |
nHD | 1 | BPOL | 32.9706 |
QED | 0.542 |
Synth | 4.175 |
Natural Product Likeliness | 3.16 |
NR-PPAR-gamma | 0.193 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.334 |
Pgp-sub | 0.001 |
HIA | 0.008 |
CACO-2 | -4.855 |
MDCK | 0.00002 |
BBB | 0.599 |
PPB | 0.98641 |
VDSS | 0.561 |
FU | 0.0317867 |
CYP1A2-inh | 0.042 |
CYP1A2-sub | 0.797 |
CYP2c19-inh | 0.069 |
CYP2c19-sub | 0.888 |
CYP2c9-inh | 0.338 |
CYP2c9-sub | 0.651 |
CYP2d6-inh | 0.066 |
CYP2d6-sub | 0.262 |
CYP3a4-inh | 0.054 |
CYP3a4-sub | 0.184 |
CL | 2.044 |
T12 | 0.284 |
hERG | 0.015 |
Ames | 0.003 |
ROA | 0.026 |
SkinSen | 0.945 |
Carcinogencity | 0.068 |
EI | 0.713 |
Respiratory | 0.708 |
NR-Aromatase | 0.036 |
Antiviral | No |
Prediction | 0.563771 |