Chemoinformaics analysis of 3-ETHYL-2-METHYLHEXANE
Molecular Weight | 128.259 | nRot | 4 |
Heavy Atom Molecular Weight | 108.099 | nRig | 0 |
Exact Molecular Weight | 128.156 | nRing | 0 |
Solubility: LogS | -4.61 | nHRing | 0 |
Solubility: LogP | 4.477 | 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 | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 28.3659 |
nHD | 0 | BPOL | 20.0641 |
QED | 0.544 |
Synth | 2.551 |
Natural Product Likeliness | 1.218 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.01 |
HIA | 0.004 |
CACO-2 | -4.22 |
MDCK | 0.0000176 |
BBB | 0.837 |
PPB | 0.951541 |
VDSS | 2.388 |
FU | 0.0425368 |
CYP1A2-inh | 0.669 |
CYP1A2-sub | 0.863 |
CYP2c19-inh | 0.229 |
CYP2c19-sub | 0.936 |
CYP2c9-inh | 0.524 |
CYP2c9-sub | 0.668 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.18 |
CYP3a4-inh | 0.149 |
CYP3a4-sub | 0.414 |
CL | 9.706 |
T12 | 0.266 |
hERG | 0.019 |
Ames | 0.006 |
ROA | 0.037 |
SkinSen | 0.088 |
Carcinogencity | 0.04 |
EI | 0.989 |
Respiratory | 0.207 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.934314 |