Chemoinformaics analysis of 2-Methylheptane
Molecular Weight | 114.232 | nRot | 4 |
Heavy Atom Molecular Weight | 96.088 | nRig | 6 |
Exact Molecular Weight | 114.141 | nRing | 0 |
Solubility: LogS | -1.744 | nHRing | 0 |
Solubility: LogP | 1.719 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 25.3623 |
nHD | 0 | BPOL | 18.0577 |
QED | 0.584 |
Synth | 1.772 |
Natural Product Likeliness | -1.154 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.271 |
MDCK | 0.0000334 |
BBB | 0.229 |
PPB | 0.869517 |
VDSS | 2.13 |
FU | 0.22132 |
CYP1A2-inh | 0.979 |
CYP1A2-sub | 0.634 |
CYP2c19-inh | 0.743 |
CYP2c19-sub | 0.146 |
CYP2c9-inh | 0.177 |
CYP2c9-sub | 0.164 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.196 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.206 |
CL | 12.607 |
T12 | 0.845 |
hERG | 0.115 |
Ames | 0.089 |
ROA | 0.671 |
SkinSen | 0.106 |
Carcinogencity | 0.7 |
EI | 0.993 |
Respiratory | 0.644 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.938385 |