Chemoinformaics analysis of 13-nor-Eremophil-1(10)-en-11-one
Molecular Weight | 206.329 | nRot | 1 |
Heavy Atom Molecular Weight | 184.153 | nRig | 12 |
Exact Molecular Weight | 206.167 | nRing | 2 |
Solubility: LogS | -4.095 | nHRing | 0 |
Solubility: LogP | 3.582 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 37 | 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 | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 38.8514 |
nHD | 0 | BPOL | 22.9386 |
QED | 0.597 |
Synth | 3.905 |
Natural Product Likeliness | 2.301 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.46 |
MDCK | 0.0000178 |
BBB | 0.636 |
PPB | 0.946881 |
VDSS | 1.806 |
FU | 0.033597 |
CYP1A2-inh | 0.184 |
CYP1A2-sub | 0.842 |
CYP2c19-inh | 0.188 |
CYP2c19-sub | 0.933 |
CYP2c9-inh | 0.157 |
CYP2c9-sub | 0.794 |
CYP2d6-inh | 0.028 |
CYP2d6-sub | 0.905 |
CYP3a4-inh | 0.255 |
CYP3a4-sub | 0.288 |
CL | 16.291 |
T12 | 0.355 |
hERG | 0.007 |
Ames | 0.012 |
ROA | 0.039 |
SkinSen | 0.08 |
Carcinogencity | 0.752 |
EI | 0.692 |
Respiratory | 0.893 |
NR-Aromatase | 0.055 |
Antiviral | Yes |
Prediction | 0.805431 |