Chemoinformaics analysis of 7,11-Epoxy-eremophila-1,9-dien-8-?-ol
Molecular Weight | 234.339 | nRot | 0 |
Heavy Atom Molecular Weight | 212.163 | nRig | 14 |
Exact Molecular Weight | 234.162 | nRing | 3 |
Solubility: LogS | -3.577 | nHRing | 1 |
Solubility: LogP | 2.676 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 41.3234 |
nHD | 1 | BPOL | 23.8066 |
QED | 0.654 |
Synth | 5.291 |
Natural Product Likeliness | 2.782 |
NR-PPAR-gamma | 0.477 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.135 |
Pgp-sub | 0.002 |
HIA | 0.012 |
CACO-2 | -4.583 |
MDCK | 0.0000298 |
BBB | 0.653 |
PPB | 0.908173 |
VDSS | 2.008 |
FU | 0.125518 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.717 |
CYP2c19-inh | 0.07 |
CYP2c19-sub | 0.926 |
CYP2c9-inh | 0.047 |
CYP2c9-sub | 0.318 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.684 |
CYP3a4-inh | 0.244 |
CYP3a4-sub | 0.484 |
CL | 12.502 |
T12 | 0.441 |
hERG | 0.059 |
Ames | 0.016 |
ROA | 0.727 |
SkinSen | 0.93 |
Carcinogencity | 0.924 |
EI | 0.018 |
Respiratory | 0.967 |
NR-Aromatase | 0.428 |
Antiviral | Yes |
Prediction | 0.899722 |