Chemoinformaics analysis of Hispidol A
Molecular Weight | 476.742 | nRot | 5 |
Heavy Atom Molecular Weight | 424.326 | nRig | 20 |
Exact Molecular Weight | 476.387 | nRing | 4 |
Solubility: LogS | -3.728 | nHRing | 0 |
Solubility: LogP | 4.556 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 87.9812 |
nHD | 4 | BPOL | 52.1668 |
QED | 0.397 |
Synth | 4.945 |
Natural Product Likeliness | 3.392 |
NR-PPAR-gamma | 0.047 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.413 |
Pgp-sub | 0.004 |
HIA | 0.029 |
CACO-2 | -4.777 |
MDCK | 0.0000131 |
BBB | 0.968 |
PPB | 0.961543 |
VDSS | 1.064 |
FU | 0.0390323 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.228 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.934 |
CYP2c9-inh | 0.098 |
CYP2c9-sub | 0.494 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.365 |
CYP3a4-inh | 0.097 |
CYP3a4-sub | 0.376 |
CL | 10.817 |
T12 | 0.028 |
hERG | 0.008 |
Ames | 0.021 |
ROA | 0.095 |
SkinSen | 0.016 |
Carcinogencity | 0.015 |
EI | 0.007 |
Respiratory | 0.959 |
NR-Aromatase | 0.482 |
Antiviral | No |
Prediction | 0.66111 |