Chemoinformaics analysis of Alhagitin
Molecular Weight | 448.424 | nRot | 5 |
Heavy Atom Molecular Weight | 424.232 | nRig | 24 |
Exact Molecular Weight | 448.137 | nRing | 4 |
Solubility: LogS | -3.428 | nHRing | 2 |
Solubility: LogP | -0.176 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 10 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 60.763 |
nHD | 5 | BPOL | 31.889 |
QED | 0.431 |
Synth | 3.967 |
Natural Product Likeliness | 2.061 |
NR-PPAR-gamma | 0.778 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.644 |
HIA | 0.781 |
CACO-2 | -6.291 |
MDCK | 0.0000399 |
BBB | 0.6 |
PPB | 0.689905 |
VDSS | 0.715 |
FU | 0.199561 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.083 |
CYP2c19-inh | 0.035 |
CYP2c19-sub | 0.624 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.756 |
CYP2d6-inh | 0.061 |
CYP2d6-sub | 0.429 |
CYP3a4-inh | 0.037 |
CYP3a4-sub | 0.167 |
CL | 6.42 |
T12 | 0.271 |
hERG | 0.037 |
Ames | 0.519 |
ROA | 0.14 |
SkinSen | 0.057 |
Carcinogencity | 0.933 |
EI | 0.011 |
Respiratory | 0.151 |
NR-Aromatase | 0.338 |
Antiviral | Yes |
Prediction | 0.740026 |