Chemoinformaics analysis of alpha-Cuparenol
Molecular Weight | 218.34 | nRot | 1 |
Heavy Atom Molecular Weight | 196.164 | nRig | 42 |
Exact Molecular Weight | 218.167 | nRing | 2 |
Solubility: LogS | -4.327 | nHRing | 0 |
Solubility: LogP | 5.442 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 40.5214 |
nHD | 1 | BPOL | 22.0706 |
QED | 0.271 |
Synth | 6.051 |
Natural Product Likeliness | 1.881 |
NR-PPAR-gamma | 0.021 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.054 |
HIA | 0.006 |
CACO-2 | -5.638 |
MDCK | 0.0000219 |
BBB | 0.308 |
PPB | 0.866173 |
VDSS | 1.022 |
FU | 0.100627 |
CYP1A2-inh | 0.053 |
CYP1A2-sub | 0.967 |
CYP2c19-inh | 0.056 |
CYP2c19-sub | 0.973 |
CYP2c9-inh | 0.026 |
CYP2c9-sub | 0.559 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.959 |
CYP3a4-inh | 0.05 |
CYP3a4-sub | 0.957 |
CL | 9.883 |
T12 | 0.287 |
hERG | 0.979 |
Ames | 0.091 |
ROA | 0.207 |
SkinSen | 0.912 |
Carcinogencity | 0.034 |
EI | 0.004 |
Respiratory | 0.531 |
NR-Aromatase | 0.478 |
Antiviral | Yes |
Prediction | 0.855524 |