Chemoinformaics analysis of 3,5-Heptadienal, 2-ethylidene-6-methyl-
Molecular Weight | 150.221 | nRot | 3 |
Heavy Atom Molecular Weight | 136.109 | nRig | 4 |
Exact Molecular Weight | 150.104 | nRing | 0 |
Solubility: LogS | -2.84 | nHRing | 0 |
Solubility: LogP | 2.841 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | 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 | 26.8371 |
nHD | 0 | BPOL | 14.9129 |
QED | 0.343 |
Synth | 3.813 |
Natural Product Likeliness | 2.327 |
NR-PPAR-gamma | 0.017 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.115 |
HIA | 0.028 |
CACO-2 | -4.386 |
MDCK | 0.0000284 |
BBB | 0.945 |
PPB | 0.793119 |
VDSS | 2.051 |
FU | 0.220024 |
CYP1A2-inh | 0.644 |
CYP1A2-sub | 0.765 |
CYP2c19-inh | 0.149 |
CYP2c19-sub | 0.9 |
CYP2c9-inh | 0.048 |
CYP2c9-sub | 0.843 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.895 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.346 |
CL | 2.669 |
T12 | 0.841 |
hERG | 0.019 |
Ames | 0.759 |
ROA | 0.106 |
SkinSen | 0.961 |
Carcinogencity | 0.792 |
EI | 0.991 |
Respiratory | 0.959 |
NR-Aromatase | 0.139 |
Antiviral | No |
Prediction | 0.945036 |