Chemoinformaics analysis of Hispidacine
Molecular Weight | 493.553 | nRot | 15 |
Heavy Atom Molecular Weight | 458.273 | nRig | 13 |
Exact Molecular Weight | 493.231 | nRing | 2 |
Solubility: LogS | -1.808 | nHRing | 0 |
Solubility: LogP | 0.962 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 35 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 9 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 73.4058 |
nHD | 4 | BPOL | 46.0982 |
QED | 0.292 |
Synth | 3.565 |
Natural Product Likeliness | 0.702 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.963 |
Pgp-sub | 0.871 |
HIA | 0.036 |
CACO-2 | -5.102 |
MDCK | 0.0000202 |
BBB | 0.359 |
PPB | 0.395713 |
VDSS | 1.203 |
FU | 0.370468 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.126 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.912 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.26 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.854 |
CYP3a4-inh | 0.086 |
CYP3a4-sub | 0.853 |
CL | 4.842 |
T12 | 0.833 |
hERG | 0.079 |
Ames | 0.018 |
ROA | 0.438 |
SkinSen | 0.922 |
Carcinogencity | 0.037 |
EI | 0.008 |
Respiratory | 0.253 |
NR-Aromatase | 0.596 |
Antiviral | Yes |
Prediction | 0.909161 |