Chemoinformaics analysis of 4-Ethenyl-2,5-dimethylhexa-1,5-dien-3-ol
Molecular Weight | 152.237 | nRot | 4 |
Heavy Atom Molecular Weight | 136.109 | nRig | 7 |
Exact Molecular Weight | 152.12 | nRing | 0 |
Solubility: LogS | -3.24 | nHRing | 0 |
Solubility: LogP | 3.285 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | 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 | 16 | 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 | 28.1707 |
nHD | 1 | BPOL | 16.0513 |
QED | 0.729 |
Synth | 1.372 |
Natural Product Likeliness | -0.273 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.591 |
MDCK | 0.0000221 |
BBB | 0.266 |
PPB | 0.882107 |
VDSS | 0.222 |
FU | 0.124133 |
CYP1A2-inh | 0.146 |
CYP1A2-sub | 0.456 |
CYP2c19-inh | 0.06 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.129 |
CYP2c9-sub | 0.153 |
CYP2d6-inh | 0.039 |
CYP2d6-sub | 0.079 |
CYP3a4-inh | 0.031 |
CYP3a4-sub | 0.16 |
CL | 1.034 |
T12 | 0.836 |
hERG | 0.054 |
Ames | 0.007 |
ROA | 0.64 |
SkinSen | 0.081 |
Carcinogencity | 0.038 |
EI | 0.989 |
Respiratory | 0.064 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.938989 |