Chemoinformaics analysis of DEHYDROLUPEOL
Molecular Weight | 424.713 | nRot | 1 |
Heavy Atom Molecular Weight | 376.329 | nRig | 26 |
Exact Molecular Weight | 424.371 | nRing | 5 |
Solubility: LogS | -5.993 | nHRing | 0 |
Solubility: LogP | 6.561 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 48 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 82.9081 |
nHD | 1 | BPOL | 48.1539 |
QED | 0.426 |
Synth | 5.02 |
Natural Product Likeliness | 3.006 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.022 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -5.207 |
MDCK | 0.0000354 |
BBB | 0.011 |
PPB | 0.963423 |
VDSS | 1.141 |
FU | 0.0220175 |
CYP1A2-inh | 0.051 |
CYP1A2-sub | 0.625 |
CYP2c19-inh | 0.09 |
CYP2c19-sub | 0.954 |
CYP2c9-inh | 0.135 |
CYP2c9-sub | 0.598 |
CYP2d6-inh | 0.073 |
CYP2d6-sub | 0.884 |
CYP3a4-inh | 0.424 |
CYP3a4-sub | 0.594 |
CL | 3.871 |
T12 | 0.173 |
hERG | 0.039 |
Ames | 0.001 |
ROA | 0.174 |
SkinSen | 0.448 |
Carcinogencity | 0.002 |
EI | 0.951 |
Respiratory | 0.424 |
NR-Aromatase | 0.032 |
Antiviral | No |
Prediction | 0.684692 |