Chemoinformaics analysis of BALDRIATANNIC-ACID
Molecular Weight | 196.202 | nRot | 5 |
Heavy Atom Molecular Weight | 184.106 | nRig | 7 |
Exact Molecular Weight | 196.074 | nRing | 1 |
Solubility: LogS | -2.395 | nHRing | 1 |
Solubility: LogP | 1.371 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 4 | No. of Arom Bond | 5 |
nHA | 3 | APOL | 27.9095 |
nHD | 1 | BPOL | 15.5105 |
QED | 0.731 |
Synth | 2.893 |
Natural Product Likeliness | 1.09 |
NR-PPAR-gamma | 0.06 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.008 |
HIA | 0.058 |
CACO-2 | -5.16 |
MDCK | 0.0000432 |
BBB | 0.53 |
PPB | 0.891753 |
VDSS | 0.364 |
FU | 0.135802 |
CYP1A2-inh | 0.038 |
CYP1A2-sub | 0.082 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.02 |
CYP2c9-sub | 0.588 |
CYP2d6-inh | 0.04 |
CYP2d6-sub | 0.204 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.059 |
CL | 7.103 |
T12 | 0.923 |
hERG | 0.012 |
Ames | 0.012 |
ROA | 0.814 |
SkinSen | 0.082 |
Carcinogencity | 0.896 |
EI | 0.82 |
Respiratory | 0.944 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.875225 |