Chemoinformaics analysis of Lactic-Acid
Molecular Weight | 90.078 | nRot | 1 |
Heavy Atom Molecular Weight | 84.03 | nRig | 1 |
Exact Molecular Weight | 90.0317 | nRing | 0 |
Solubility: LogS | 0.395 | nHRing | 0 |
Solubility: LogP | -1.047 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 12 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 6 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 3 | 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 | 2 | APOL | 11.4168 |
nHD | 2 | BPOL | 6.88724 |
QED | 0.401 |
Synth | 2.478 |
Natural Product Likeliness | 0.614 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.539 |
HIA | 0.008 |
CACO-2 | -4.931 |
MDCK | 0.00352008 |
BBB | 0.229 |
PPB | 0.126666 |
VDSS | 0.703 |
FU | 0.841271 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.248 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.503 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.191 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.224 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.061 |
CL | 2.497 |
T12 | 0.88 |
hERG | 0.012 |
Ames | 0.307 |
ROA | 0.07 |
SkinSen | 0.783 |
Carcinogencity | 0.107 |
EI | 0.994 |
Respiratory | 0.103 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.958183 |