Chemoinformaics analysis of 2,5-Dimethyltridecane
Molecular Weight | 212.421 | nRot | 10 |
Heavy Atom Molecular Weight | 180.165 | nRig | 37 |
Exact Molecular Weight | 212.25 | nRing | 0 |
Solubility: LogS | -5.195 | nHRing | 0 |
Solubility: LogP | 4.13 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | 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 | 46.3874 |
nHD | 0 | BPOL | 32.1026 |
QED | 0.325 |
Synth | 7.688 |
Natural Product Likeliness | 2.15 |
NR-PPAR-gamma | 0.353 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.052 |
HIA | 0.07 |
CACO-2 | -5.289 |
MDCK | 0.0000418 |
BBB | 0.757 |
PPB | 0.818456 |
VDSS | 1.736 |
FU | 0.111453 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.989 |
CYP2c19-inh | 0.4 |
CYP2c19-sub | 0.511 |
CYP2c9-inh | 0.72 |
CYP2c9-sub | 0.01 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.084 |
CYP3a4-inh | 0.825 |
CYP3a4-sub | 0.93 |
CL | 6.957 |
T12 | 0.017 |
hERG | 0.003 |
Ames | 0.335 |
ROA | 0.998 |
SkinSen | 0.015 |
Carcinogencity | 0.968 |
EI | 0.042 |
Respiratory | 0.979 |
NR-Aromatase | 0.782 |
Antiviral | Yes |
Prediction | 0.722519 |