Chemoinformaics analysis of 8 ALPHA-13-OXY-14-EN-EPILABDANE
Molecular Weight | 292.507 | nRot | 4 |
Heavy Atom Molecular Weight | 256.219 | nRig | 12 |
Exact Molecular Weight | 292.277 | nRing | 2 |
Solubility: LogS | -5.946 | nHRing | 0 |
Solubility: LogP | 5.595 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 57 | 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 | 36 | 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 | 58.2065 |
nHD | 1 | BPOL | 36.1155 |
QED | 0.67 |
Synth | 4.333 |
Natural Product Likeliness | 2.884 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.413 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.657 |
MDCK | 0.00000932 |
BBB | 0.512 |
PPB | 0.973074 |
VDSS | 1.232 |
FU | 0.0404765 |
CYP1A2-inh | 0.108 |
CYP1A2-sub | 0.61 |
CYP2c19-inh | 0.327 |
CYP2c19-sub | 0.945 |
CYP2c9-inh | 0.362 |
CYP2c9-sub | 0.713 |
CYP2d6-inh | 0.036 |
CYP2d6-sub | 0.652 |
CYP3a4-inh | 0.877 |
CYP3a4-sub | 0.456 |
CL | 6.859 |
T12 | 0.059 |
hERG | 0.02 |
Ames | 0.01 |
ROA | 0.032 |
SkinSen | 0.32 |
Carcinogencity | 0.019 |
EI | 0.321 |
Respiratory | 0.392 |
NR-Aromatase | 0.121 |
Antiviral | No |
Prediction | 0.707987 |