Chemoinformaics analysis of CANTONIENSISTRIOL
Molecular Weight | 458.727 | nRot | 0 |
Heavy Atom Molecular Weight | 408.327 | nRig | 26 |
Exact Molecular Weight | 458.376 | nRing | 5 |
Solubility: LogS | -3.598 | nHRing | 0 |
Solubility: LogP | 5.695 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 0 |
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 | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 85.8456 |
nHD | 3 | BPOL | 50.1604 |
QED | 0.384 |
Synth | 4.898 |
Natural Product Likeliness | 3.16 |
NR-PPAR-gamma | 0.493 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.376 |
Pgp-sub | 0.001 |
HIA | 0.021 |
CACO-2 | -4.868 |
MDCK | 0.0000109 |
BBB | 0.926 |
PPB | 0.973681 |
VDSS | 1.047 |
FU | 0.0418847 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.164 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.942 |
CYP2c9-inh | 0.097 |
CYP2c9-sub | 0.378 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.574 |
CYP3a4-inh | 0.106 |
CYP3a4-sub | 0.321 |
CL | 16.505 |
T12 | 0.017 |
hERG | 0.003 |
Ames | 0.023 |
ROA | 0.11 |
SkinSen | 0.022 |
Carcinogencity | 0.012 |
EI | 0.031 |
Respiratory | 0.971 |
NR-Aromatase | 0.718 |
Antiviral | No |
Prediction | 0.652883 |