Chemoinformaics analysis of CHAULMOOGRIC-ACID
Molecular Weight | 356.239 | nRot | 5 |
Heavy Atom Molecular Weight | 344.143 | nRig | 14 |
Exact Molecular Weight | 356.038 | nRing | 2 |
Solubility: LogS | -1.185 | nHRing | 1 |
Solubility: LogP | -0.591 | No. of Aliphatic Rings | 1 |
Acid Count | 3 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 11 | No. of Arom Bond | 6 |
nHA | 8 | APOL | 40.2035 |
nHD | 6 | BPOL | 17.2465 |
QED | 0.269 |
Synth | 3.711 |
Natural Product Likeliness | 1.139 |
NR-PPAR-gamma | 0.303 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.805 |
HIA | 0.819 |
CACO-2 | -6.384 |
MDCK | 0.000502858 |
BBB | 0.022 |
PPB | 0.819656 |
VDSS | 0.562 |
FU | 0.163116 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.028 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.039 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.573 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.094 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.001 |
CL | 1.453 |
T12 | 0.946 |
hERG | 0.001 |
Ames | 0.008 |
ROA | 0.005 |
SkinSen | 0.352 |
Carcinogencity | 0.171 |
EI | 0.117 |
Respiratory | 0.167 |
NR-Aromatase | 0.025 |
Antiviral | Yes |
Prediction | 0.533683 |