Chemoinformaics analysis of 13-nor-Eremophila-1(10),6-dien-11-one
Molecular Weight | 204.313 | nRot | 1 |
Heavy Atom Molecular Weight | 184.153 | nRig | 12 |
Exact Molecular Weight | 204.151 | nRing | 2 |
Solubility: LogS | -3.548 | nHRing | 0 |
Solubility: LogP | 3.299 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 37.5179 |
nHD | 0 | BPOL | 20.9321 |
QED | 0.596 |
Synth | 4.106 |
Natural Product Likeliness | 2.311 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.873 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.462 |
MDCK | 0.0000167 |
BBB | 0.084 |
PPB | 0.921731 |
VDSS | 1.03 |
FU | 0.080398 |
CYP1A2-inh | 0.733 |
CYP1A2-sub | 0.862 |
CYP2c19-inh | 0.836 |
CYP2c19-sub | 0.877 |
CYP2c9-inh | 0.515 |
CYP2c9-sub | 0.784 |
CYP2d6-inh | 0.535 |
CYP2d6-sub | 0.419 |
CYP3a4-inh | 0.71 |
CYP3a4-sub | 0.438 |
CL | 5.978 |
T12 | 0.335 |
hERG | 0.008 |
Ames | 0.008 |
ROA | 0.055 |
SkinSen | 0.811 |
Carcinogencity | 0.925 |
EI | 0.913 |
Respiratory | 0.911 |
NR-Aromatase | 0.144 |
Antiviral | Yes |
Prediction | 0.723266 |