Chemoinformaics analysis of 4,12-DIHYDROXY-PENTADECANOIC ACID
Molecular Weight | 274.401 | nRot | 13 |
Heavy Atom Molecular Weight | 244.161 | nRig | 1 |
Exact Molecular Weight | 274.214 | nRing | 0 |
Solubility: LogS | -2.653 | nHRing | 0 |
Solubility: LogP | 2.715 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | 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 | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 48.2618 |
nHD | 3 | BPOL | 30.9642 |
QED | 0.451 |
Synth | 2.919 |
Natural Product Likeliness | 1.043 |
NR-PPAR-gamma | 0.98 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.138 |
Pgp-sub | 0.414 |
HIA | 0.385 |
CACO-2 | -5.305 |
MDCK | 0.0000759 |
BBB | 0.728 |
PPB | 0.844776 |
VDSS | 0.414 |
FU | 0.126718 |
CYP1A2-inh | 0.042 |
CYP1A2-sub | 0.566 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.519 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.964 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.098 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.022 |
CL | 11.033 |
T12 | 0.831 |
hERG | 0.022 |
Ames | 0.006 |
ROA | 0.002 |
SkinSen | 0.54 |
Carcinogencity | 0.054 |
EI | 0.884 |
Respiratory | 0.055 |
NR-Aromatase | 0.021 |
Antiviral | Yes |
Prediction | 0.699164 |