Chemoinformaics analysis of 2,2-Dimethyl-1-hexanol
Molecular Weight | 130.231 | nRot | 4 |
Heavy Atom Molecular Weight | 112.087 | nRig | 0 |
Exact Molecular Weight | 130.136 | nRing | 0 |
Solubility: LogS | -2.078 | nHRing | 0 |
Solubility: LogP | 2.843 | 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 | 9 | 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 | 8 | 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 | 26.1643 |
nHD | 1 | BPOL | 18.0577 |
QED | 0.618 |
Synth | 2.271 |
Natural Product Likeliness | 0.833 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.167 |
MDCK | 0.0000194 |
BBB | 0.978 |
PPB | 0.784173 |
VDSS | 1.005 |
FU | 0.411627 |
CYP1A2-inh | 0.567 |
CYP1A2-sub | 0.812 |
CYP2c19-inh | 0.253 |
CYP2c19-sub | 0.865 |
CYP2c9-inh | 0.078 |
CYP2c9-sub | 0.65 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.534 |
CYP3a4-inh | 0.032 |
CYP3a4-sub | 0.201 |
CL | 8.999 |
T12 | 0.639 |
hERG | 0.03 |
Ames | 0.007 |
ROA | 0.04 |
SkinSen | 0.324 |
Carcinogencity | 0.083 |
EI | 0.971 |
Respiratory | 0.197 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.94617 |