Chemoinformaics analysis of Brahmic Acid
Molecular Weight | 504.708 | nRot | 2 |
Heavy Atom Molecular Weight | 456.324 | nRig | 27 |
Exact Molecular Weight | 504.345 | nRing | 5 |
Solubility: LogS | -3.735 | nHRing | 0 |
Solubility: LogP | 3.203 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 86.9181 |
nHD | 5 | BPOL | 49.0219 |
QED | 0.363 |
Synth | 5.238 |
Natural Product Likeliness | 3.32 |
NR-PPAR-gamma | 0.435 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.007 |
HIA | 0.58 |
CACO-2 | -5.535 |
MDCK | 0.0000408 |
BBB | 0.362 |
PPB | 0.947456 |
VDSS | 0.532 |
FU | 0.0439978 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.465 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.898 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.163 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.123 |
CYP3a4-inh | 0.165 |
CYP3a4-sub | 0.159 |
CL | 3.089 |
T12 | 0.069 |
hERG | 0.001 |
Ames | 0.028 |
ROA | 0.359 |
SkinSen | 0.007 |
Carcinogencity | 0.037 |
EI | 0.007 |
Respiratory | 0.522 |
NR-Aromatase | 0.818 |
Antiviral | Yes |
Prediction | 0.589794 |