Chemoinformaics analysis of Panaxadiol
Molecular Weight | 460.743 | nRot | 1 |
Heavy Atom Molecular Weight | 408.327 | nRig | 26 |
Exact Molecular Weight | 460.392 | nRing | 5 |
Solubility: LogS | -4.427 | nHRing | 1 |
Solubility: LogP | 5.842 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 87.1792 |
nHD | 2 | BPOL | 53.9028 |
QED | 0.455 |
Synth | 4.852 |
Natural Product Likeliness | 2.891 |
NR-PPAR-gamma | 0.028 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.643 |
Pgp-sub | 0 |
HIA | 0.013 |
CACO-2 | -4.936 |
MDCK | 0.0000115 |
BBB | 0.818 |
PPB | 0.978502 |
VDSS | 1.328 |
FU | 0.0354563 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.432 |
CYP2c19-inh | 0.035 |
CYP2c19-sub | 0.956 |
CYP2c9-inh | 0.077 |
CYP2c9-sub | 0.474 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.802 |
CYP3a4-inh | 0.135 |
CYP3a4-sub | 0.373 |
CL | 16.367 |
T12 | 0.027 |
hERG | 0.03 |
Ames | 0.015 |
ROA | 0.148 |
SkinSen | 0.116 |
Carcinogencity | 0.012 |
EI | 0.013 |
Respiratory | 0.933 |
NR-Aromatase | 0.501 |
Antiviral | No |
Prediction | 0.680649 |