Chemoinformaics analysis of 3,7 dimethyl 1,6 – octadien - 3 – ol
Molecular Weight | 214.305 | nRot | 7 |
Heavy Atom Molecular Weight | 192.129 | nRig | 2 |
Exact Molecular Weight | 214.157 | nRing | 0 |
Solubility: LogS | -2.19 | nHRing | 0 |
Solubility: LogP | 2.674 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 37.1154 |
nHD | 1 | BPOL | 25.5426 |
QED | 0.306 |
Synth | 3.797 |
Natural Product Likeliness | 2.327 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.005 |
HIA | 0.002 |
CACO-2 | -4.36 |
MDCK | 0.0000229 |
BBB | 0.994 |
PPB | 0.757178 |
VDSS | 1.32 |
FU | 0.278056 |
CYP1A2-inh | 0.056 |
CYP1A2-sub | 0.349 |
CYP2c19-inh | 0.216 |
CYP2c19-sub | 0.769 |
CYP2c9-inh | 0.045 |
CYP2c9-sub | 0.068 |
CYP2d6-inh | 0.05 |
CYP2d6-sub | 0.057 |
CYP3a4-inh | 0.247 |
CYP3a4-sub | 0.501 |
CL | 12.065 |
T12 | 0.613 |
hERG | 0.026 |
Ames | 0.002 |
ROA | 0.004 |
SkinSen | 0.934 |
Carcinogencity | 0.937 |
EI | 0.979 |
Respiratory | 0.016 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.621106 |