Chemoinformaics analysis of 15-Hydroxy-12,13-epoxyabiet-8-ene-7,11-dione
Molecular Weight | 332.44 | nRot | 1 |
Heavy Atom Molecular Weight | 304.216 | nRig | 20 |
Exact Molecular Weight | 332.199 | nRing | 4 |
Solubility: LogS | -3.764 | nHRing | 1 |
Solubility: LogP | 3.013 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 55.2782 |
nHD | 1 | BPOL | 31.5618 |
QED | 0.75 |
Synth | 4.983 |
Natural Product Likeliness | 2.189 |
NR-PPAR-gamma | 0.799 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.908 |
Pgp-sub | 0 |
HIA | 0.028 |
CACO-2 | -4.923 |
MDCK | 0.0000186 |
BBB | 0.867 |
PPB | 0.830443 |
VDSS | 1.656 |
FU | 0.188952 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.861 |
CYP2c19-inh | 0.057 |
CYP2c19-sub | 0.937 |
CYP2c9-inh | 0.061 |
CYP2c9-sub | 0.113 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.16 |
CYP3a4-inh | 0.081 |
CYP3a4-sub | 0.459 |
CL | 8.34 |
T12 | 0.177 |
hERG | 0.012 |
Ames | 0.073 |
ROA | 0.771 |
SkinSen | 0.156 |
Carcinogencity | 0.756 |
EI | 0.054 |
Respiratory | 0.967 |
NR-Aromatase | 0.861 |
Antiviral | No |
Prediction | 0.669621 |