Chemoinformaics analysis of Hydnocarpin
Molecular Weight | 464.426 | nRot | 4 |
Heavy Atom Molecular Weight | 444.266 | nRig | 29 |
Exact Molecular Weight | 464.111 | nRing | 5 |
Solubility: LogS | -4.401 | nHRing | 2 |
Solubility: LogP | 3.69 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 3 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 22 |
No. of Oxygen atom | 9 | No. of Arom Bond | 23 |
nHA | 9 | APOL | 62.3039 |
nHD | 4 | BPOL | 27.8761 |
QED | 0.358 |
Synth | 3.5 |
Natural Product Likeliness | 1.727 |
NR-PPAR-gamma | 0.97 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.685 |
Pgp-sub | 0.021 |
HIA | 0.326 |
CACO-2 | -5.157 |
MDCK | 0.0000124 |
BBB | 0.005 |
PPB | 0.955399 |
VDSS | 0.555 |
FU | 0.0706228 |
CYP1A2-inh | 0.539 |
CYP1A2-sub | 0.724 |
CYP2c19-inh | 0.55 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.842 |
CYP2c9-sub | 0.889 |
CYP2d6-inh | 0.535 |
CYP2d6-sub | 0.88 |
CYP3a4-inh | 0.747 |
CYP3a4-sub | 0.316 |
CL | 4.415 |
T12 | 0.568 |
hERG | 0.052 |
Ames | 0.43 |
ROA | 0.153 |
SkinSen | 0.663 |
Carcinogencity | 0.194 |
EI | 0.544 |
Respiratory | 0.054 |
NR-Aromatase | 0.899 |
Antiviral | Yes |
Prediction | 0.714418 |