Chemoinformaics analysis of 5-METHYL-5-PENTACOSANOL
Molecular Weight | 382.717 | nRot | 22 |
Heavy Atom Molecular Weight | 328.285 | nRig | 0 |
Exact Molecular Weight | 382.417 | nRing | 0 |
Solubility: LogS | -7.188 | nHRing | 0 |
Solubility: LogP | 10.702 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | 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 | 80.2288 |
nHD | 1 | BPOL | 54.1732 |
QED | 0.185 |
Synth | 2.352 |
Natural Product Likeliness | 0.458 |
NR-PPAR-gamma | 0.146 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -5.041 |
MDCK | 0.00000542 |
BBB | 0.014 |
PPB | 0.983415 |
VDSS | 2.85 |
FU | 0.0147877 |
CYP1A2-inh | 0.053 |
CYP1A2-sub | 0.161 |
CYP2c19-inh | 0.142 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.039 |
CYP2c9-sub | 0.957 |
CYP2d6-inh | 0.358 |
CYP2d6-sub | 0.039 |
CYP3a4-inh | 0.212 |
CYP3a4-sub | 0.026 |
CL | 5.32 |
T12 | 0.025 |
hERG | 0.336 |
Ames | 0.005 |
ROA | 0.007 |
SkinSen | 0.965 |
Carcinogencity | 0.019 |
EI | 0.91 |
Respiratory | 0.204 |
NR-Aromatase | 0.11 |
Antiviral | No |
Prediction | 0.594848 |