Chemoinformaics analysis of palmitic acid
Molecular Weight | 256.43 | nRot | 14 |
Heavy Atom Molecular Weight | 224.174 | nRig | 1 |
Exact Molecular Weight | 256.24 | nRing | 0 |
Solubility: LogS | -5.223 | nHRing | 0 |
Solubility: LogP | 6.732 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 49.6614 |
nHD | 1 | BPOL | 32.9706 |
QED | 0.413 |
Synth | 1.691 |
Natural Product Likeliness | 0.385 |
NR-PPAR-gamma | 0.979 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -5.027 |
MDCK | 0.0000247 |
BBB | 0.06 |
PPB | 0.98955 |
VDSS | 0.608 |
FU | 0.0100727 |
CYP1A2-inh | 0.3 |
CYP1A2-sub | 0.194 |
CYP2c19-inh | 0.203 |
CYP2c19-sub | 0.11 |
CYP2c9-inh | 0.174 |
CYP2c9-sub | 0.989 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.054 |
CYP3a4-inh | 0.024 |
CYP3a4-sub | 0.019 |
CL | 2.377 |
T12 | 0.61 |
hERG | 0.056 |
Ames | 0.005 |
ROA | 0.029 |
SkinSen | 0.899 |
Carcinogencity | 0.064 |
EI | 0.978 |
Respiratory | 0.891 |
NR-Aromatase | 0.041 |
Antiviral | Yes |
Prediction | 0.746245 |