Chemoinformaics analysis of ADHATODIC-ACID
Molecular Weight | 416.555 | nRot | 20 |
Heavy Atom Molecular Weight | 376.235 | nRig | 3 |
Exact Molecular Weight | 416.277 | nRing | 0 |
Solubility: LogS | -3.522 | nHRing | 0 |
Solubility: LogP | 5.733 | No. of Aliphatic Rings | 0 |
Acid Count | 3 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 69.0257 |
nHD | 4 | BPOL | 42.7323 |
QED | 0.209 |
Synth | 3.203 |
Natural Product Likeliness | 0.791 |
NR-PPAR-gamma | 0.779 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.246 |
CACO-2 | -5.798 |
MDCK | 0.0000617 |
BBB | 0.013 |
PPB | 0.988749 |
VDSS | 0.444 |
FU | 0.00928256 |
CYP1A2-inh | 0.05 |
CYP1A2-sub | 0.098 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.173 |
CYP2c9-sub | 0.981 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.046 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.002 |
CL | 0.924 |
T12 | 0.625 |
hERG | 0.005 |
Ames | 0.002 |
ROA | 0.015 |
SkinSen | 0.17 |
Carcinogencity | 0.036 |
EI | 0.943 |
Respiratory | 0.165 |
NR-Aromatase | 0.195 |
Antiviral | Yes |
Prediction | 0.812858 |