Chemoinformaics analysis of Methyl 3-hydroxytetradecanoate
Molecular Weight | 258.402 | nRot | 12 |
Heavy Atom Molecular Weight | 228.162 | nRig | 1 |
Exact Molecular Weight | 258.219 | nRing | 0 |
Solubility: LogS | -4.463 | nHRing | 0 |
Solubility: LogP | 4.631 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | 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 | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 47.4598 |
nHD | 1 | BPOL | 32.7002 |
QED | 0.427 |
Synth | 2.399 |
Natural Product Likeliness | 0.873 |
NR-PPAR-gamma | 0.47 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.533 |
Pgp-sub | 0.571 |
HIA | 0.008 |
CACO-2 | -4.621 |
MDCK | 0.00003 |
BBB | 0.976 |
PPB | 0.934718 |
VDSS | 0.648 |
FU | 0.0414563 |
CYP1A2-inh | 0.86 |
CYP1A2-sub | 0.603 |
CYP2c19-inh | 0.497 |
CYP2c19-sub | 0.429 |
CYP2c9-inh | 0.391 |
CYP2c9-sub | 0.867 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.077 |
CYP3a4-inh | 0.213 |
CYP3a4-sub | 0.111 |
CL | 9.612 |
T12 | 0.625 |
hERG | 0.068 |
Ames | 0.009 |
ROA | 0.01 |
SkinSen | 0.944 |
Carcinogencity | 0.103 |
EI | 0.956 |
Respiratory | 0.327 |
NR-Aromatase | 0.028 |
Antiviral | Yes |
Prediction | 0.722047 |