Chemoinformaics analysis of 13-EPI-MANOOL
Molecular Weight | 290.491 | nRot | 4 |
Heavy Atom Molecular Weight | 256.219 | nRig | 13 |
Exact Molecular Weight | 290.261 | nRing | 2 |
Solubility: LogS | -5.62 | nHRing | 0 |
Solubility: LogP | 5.255 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 56.873 |
nHD | 1 | BPOL | 34.109 |
QED | 0.678 |
Synth | 4.258 |
Natural Product Likeliness | 3.233 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.776 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.629 |
MDCK | 0.0000119 |
BBB | 0.721 |
PPB | 0.918924 |
VDSS | 1.13 |
FU | 0.0608802 |
CYP1A2-inh | 0.079 |
CYP1A2-sub | 0.47 |
CYP2c19-inh | 0.302 |
CYP2c19-sub | 0.916 |
CYP2c9-inh | 0.392 |
CYP2c9-sub | 0.619 |
CYP2d6-inh | 0.054 |
CYP2d6-sub | 0.834 |
CYP3a4-inh | 0.895 |
CYP3a4-sub | 0.391 |
CL | 6.252 |
T12 | 0.049 |
hERG | 0.007 |
Ames | 0.012 |
ROA | 0.062 |
SkinSen | 0.059 |
Carcinogencity | 0.024 |
EI | 0.78 |
Respiratory | 0.613 |
NR-Aromatase | 0.196 |
Antiviral | No |
Prediction | 0.708487 |