Chemoinformaics analysis of Hexacosanal
Molecular Weight | 380.701 | nRot | 24 |
Heavy Atom Molecular Weight | 328.285 | nRig | 1 |
Exact Molecular Weight | 380.402 | nRing | 0 |
Solubility: LogS | -7.109 | nHRing | 0 |
Solubility: LogP | 10.879 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 79 | 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 | 52 | 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 | 78.8952 |
nHD | 0 | BPOL | 53.0348 |
QED | 0.12 |
Synth | 1.744 |
Natural Product Likeliness | 0.514 |
NR-PPAR-gamma | 0.233 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -5.223 |
MDCK | 0.00000472 |
BBB | 0.006 |
PPB | 0.981819 |
VDSS | 4.701 |
FU | 0.00832709 |
CYP1A2-inh | 0.052 |
CYP1A2-sub | 0.144 |
CYP2c19-inh | 0.134 |
CYP2c19-sub | 0.046 |
CYP2c9-inh | 0.032 |
CYP2c9-sub | 0.969 |
CYP2d6-inh | 0.409 |
CYP2d6-sub | 0.038 |
CYP3a4-inh | 0.173 |
CYP3a4-sub | 0.015 |
CL | 4.005 |
T12 | 0.024 |
hERG | 0.654 |
Ames | 0.014 |
ROA | 0.009 |
SkinSen | 0.986 |
Carcinogencity | 0.039 |
EI | 0.928 |
Respiratory | 0.95 |
NR-Aromatase | 0.121 |
Antiviral | No |
Prediction | 0.647914 |