Chemoinformaics analysis of Stearic acid
Molecular Weight | 284.484 | nRot | 16 |
Heavy Atom Molecular Weight | 248.196 | nRig | 6 |
Exact Molecular Weight | 284.272 | nRing | 0 |
Solubility: LogS | -3.592 | nHRing | 0 |
Solubility: LogP | 3.613 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | 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 | 55.6685 |
nHD | 1 | BPOL | 36.9835 |
QED | 0.534 |
Synth | 1.272 |
Natural Product Likeliness | -1.127 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.006 |
HIA | 0.003 |
CACO-2 | -4.221 |
MDCK | 0.000022 |
BBB | 0.945 |
PPB | 0.914137 |
VDSS | 2.098 |
FU | 0.0691768 |
CYP1A2-inh | 0.951 |
CYP1A2-sub | 0.929 |
CYP2c19-inh | 0.879 |
CYP2c19-sub | 0.753 |
CYP2c9-inh | 0.385 |
CYP2c9-sub | 0.323 |
CYP2d6-inh | 0.597 |
CYP2d6-sub | 0.605 |
CYP3a4-inh | 0.102 |
CYP3a4-sub | 0.454 |
CL | 10.935 |
T12 | 0.661 |
hERG | 0.048 |
Ames | 0.016 |
ROA | 0.031 |
SkinSen | 0.347 |
Carcinogencity | 0.245 |
EI | 0.994 |
Respiratory | 0.082 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.572136 |