Chemoinformaics analysis of MALIC-ACID
Molecular Weight | 134.087 | nRot | 3 |
Heavy Atom Molecular Weight | 128.039 | nRig | 2 |
Exact Molecular Weight | 134.022 | nRing | 0 |
Solubility: LogS | 0.114 | nHRing | 0 |
Solubility: LogP | -1.688 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 15 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | 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 | 4 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 14.6908 |
nHD | 3 | BPOL | 7.75524 |
QED | 0.317 |
Synth | 2.893 |
Natural Product Likeliness | 0.81 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.066 |
HIA | 0.969 |
CACO-2 | -5.967 |
MDCK | 0.00749337 |
BBB | 0.642 |
PPB | 0.168223 |
VDSS | 0.278 |
FU | 0.760287 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.043 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.392 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.132 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.027 |
CL | 3.028 |
T12 | 0.852 |
hERG | 0.027 |
Ames | 0.02 |
ROA | 0.009 |
SkinSen | 0.264 |
Carcinogencity | 0.013 |
EI | 0.985 |
Respiratory | 0.394 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.953667 |