Chemoinformaics analysis of (-)-ENT-KAURAN-16-BETA-OL
Molecular Weight | 290.491 | nRot | 0 |
Heavy Atom Molecular Weight | 256.219 | nRig | 19 |
Exact Molecular Weight | 290.261 | nRing | 4 |
Solubility: LogS | -5.838 | nHRing | 0 |
Solubility: LogP | 5.567 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
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 | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | 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 | 56.873 |
nHD | 1 | BPOL | 34.109 |
QED | 0.652 |
Synth | 5.435 |
Natural Product Likeliness | 3.275 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.017 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.874 |
MDCK | 0.0000119 |
BBB | 0.529 |
PPB | 0.964578 |
VDSS | 1.515 |
FU | 0.0367224 |
CYP1A2-inh | 0.035 |
CYP1A2-sub | 0.366 |
CYP2c19-inh | 0.098 |
CYP2c19-sub | 0.928 |
CYP2c9-inh | 0.175 |
CYP2c9-sub | 0.658 |
CYP2d6-inh | 0.091 |
CYP2d6-sub | 0.75 |
CYP3a4-inh | 0.434 |
CYP3a4-sub | 0.178 |
CL | 14.957 |
T12 | 0.07 |
hERG | 0.013 |
Ames | 0.01 |
ROA | 0.039 |
SkinSen | 0.078 |
Carcinogencity | 0.026 |
EI | 0.63 |
Respiratory | 0.912 |
NR-Aromatase | 0.602 |
Antiviral | No |
Prediction | 0.65174 |