Chemoinformaics analysis of (E)-Eremophila 1(10),7(11)-dien-12-al
Molecular Weight | 218.34 | nRot | 1 |
Heavy Atom Molecular Weight | 196.164 | nRig | 13 |
Exact Molecular Weight | 218.167 | nRing | 2 |
Solubility: LogS | -4.422 | nHRing | 0 |
Solubility: LogP | 4.019 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | 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 | 15 | 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 | 40.5214 |
nHD | 0 | BPOL | 22.9386 |
QED | 0.368 |
Synth | 4.359 |
Natural Product Likeliness | 2.846 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.402 |
Pgp-sub | 0.001 |
HIA | 0.008 |
CACO-2 | -4.579 |
MDCK | 0.0000193 |
BBB | 0.172 |
PPB | 0.927603 |
VDSS | 2.757 |
FU | 0.0466437 |
CYP1A2-inh | 0.404 |
CYP1A2-sub | 0.831 |
CYP2c19-inh | 0.414 |
CYP2c19-sub | 0.933 |
CYP2c9-inh | 0.246 |
CYP2c9-sub | 0.791 |
CYP2d6-inh | 0.251 |
CYP2d6-sub | 0.864 |
CYP3a4-inh | 0.466 |
CYP3a4-sub | 0.329 |
CL | 2.877 |
T12 | 0.287 |
hERG | 0.003 |
Ames | 0.012 |
ROA | 0.019 |
SkinSen | 0.442 |
Carcinogencity | 0.92 |
EI | 0.543 |
Respiratory | 0.893 |
NR-Aromatase | 0.195 |
Antiviral | Yes |
Prediction | 0.887764 |