Chemoinformaics analysis of MADASIATIC-ACID
Molecular Weight | 116.072 | nRot | 2 |
Heavy Atom Molecular Weight | 112.04 | nRig | 3 |
Exact Molecular Weight | 116.011 | nRing | 0 |
Solubility: LogS | 0.24 | nHRing | 0 |
Solubility: LogP | -0.175 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | 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 | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 4 | 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 | 4 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 12.5552 |
nHD | 2 | BPOL | 5.74883 |
QED | 0.486 |
Synth | 2.111 |
Natural Product Likeliness | 0.542 |
NR-PPAR-gamma | 0.023 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.005 |
HIA | 0.156 |
CACO-2 | -5.864 |
MDCK | 0.0000121 |
BBB | 0.315 |
PPB | 0.337189 |
VDSS | 0.338 |
FU | 0.527669 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.042 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.037 |
CYP2c9-inh | 0.221 |
CYP2c9-sub | 0.096 |
CYP2d6-inh | 0.029 |
CYP2d6-sub | 0.079 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.012 |
CL | 1.749 |
T12 | 0.918 |
hERG | 0.005 |
Ames | 0.029 |
ROA | 0.699 |
SkinSen | 0.933 |
Carcinogencity | 0.023 |
EI | 0.993 |
Respiratory | 0.464 |
NR-Aromatase | 0.023 |
Antiviral | No |
Prediction | 0.90285 |