Chemoinformaics analysis of trans-2,7-Dimethyl-4,6-octadien-2-ol
Molecular Weight | 154.253 | nRot | 3 |
Heavy Atom Molecular Weight | 136.109 | nRig | 2 |
Exact Molecular Weight | 154.136 | nRing | 0 |
Solubility: LogS | -1.825 | nHRing | 0 |
Solubility: LogP | 1.809 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | 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 | 18 | 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 | 29.5043 |
nHD | 1 | BPOL | 18.0577 |
QED | 0.62 |
Synth | 3.204 |
Natural Product Likeliness | 2.208 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.006 |
HIA | 0.004 |
CACO-2 | -4.125 |
MDCK | 0.000019 |
BBB | 0.95 |
PPB | 0.643254 |
VDSS | 1.351 |
FU | 0.497593 |
CYP1A2-inh | 0.115 |
CYP1A2-sub | 0.844 |
CYP2c19-inh | 0.222 |
CYP2c19-sub | 0.905 |
CYP2c9-inh | 0.047 |
CYP2c9-sub | 0.953 |
CYP2d6-inh | 0.103 |
CYP2d6-sub | 0.9 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.3 |
CL | 6.776 |
T12 | 0.778 |
hERG | 0.015 |
Ames | 0.005 |
ROA | 0.01 |
SkinSen | 0.8 |
Carcinogencity | 0.584 |
EI | 0.989 |
Respiratory | 0.012 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.94898 |