Chemoinformaics analysis of Isohydnocarpin
Molecular Weight | 464.426 | nRot | 4 |
Heavy Atom Molecular Weight | 444.266 | nRig | 28 |
Exact Molecular Weight | 464.111 | nRing | 5 |
Solubility: LogS | -4.299 | nHRing | 2 |
Solubility: LogP | 3.632 | 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 | 5 | BPOL | 26.1401 |
QED | 0.306 |
Synth | 3.71 |
Natural Product Likeliness | 1.913 |
NR-PPAR-gamma | 0.965 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.018 |
Pgp-sub | 0.049 |
HIA | 0.662 |
CACO-2 | -5.321 |
MDCK | 0.00000698 |
BBB | 0.002 |
PPB | 0.943964 |
VDSS | 0.569 |
FU | 0.076988 |
CYP1A2-inh | 0.643 |
CYP1A2-sub | 0.827 |
CYP2c19-inh | 0.138 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.764 |
CYP2c9-sub | 0.864 |
CYP2d6-inh | 0.187 |
CYP2d6-sub | 0.424 |
CYP3a4-inh | 0.537 |
CYP3a4-sub | 0.29 |
CL | 5.373 |
T12 | 0.681 |
hERG | 0.062 |
Ames | 0.375 |
ROA | 0.345 |
SkinSen | 0.917 |
Carcinogencity | 0.041 |
EI | 0.676 |
Respiratory | 0.084 |
NR-Aromatase | 0.913 |
Antiviral | Yes |
Prediction | 0.675663 |