Chemoinformaics analysis of Isoaffinetin
Molecular Weight | 464.379 | nRot | 3 |
Heavy Atom Molecular Weight | 444.219 | nRig | 24 |
Exact Molecular Weight | 464.095 | nRing | 4 |
Solubility: LogS | -3.39 | nHRing | 2 |
Solubility: LogP | 0.23 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 12 | No. of Arom Bond | 17 |
nHA | 12 | APOL | 58.0299 |
nHD | 9 | BPOL | 24.4041 |
QED | 0.224 |
Synth | 4.204 |
Natural Product Likeliness | 2.013 |
NR-PPAR-gamma | 0.899 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.917 |
HIA | 0.947 |
CACO-2 | -6.305 |
MDCK | 0.00000475 |
BBB | 0.01 |
PPB | 0.877539 |
VDSS | 0.837 |
FU | 0.190435 |
CYP1A2-inh | 0.069 |
CYP1A2-sub | 0.038 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.046 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.141 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.142 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.005 |
CL | 4.201 |
T12 | 0.91 |
hERG | 0.221 |
Ames | 0.558 |
ROA | 0.015 |
SkinSen | 0.941 |
Carcinogencity | 0.027 |
EI | 0.421 |
Respiratory | 0.051 |
NR-Aromatase | 0.884 |
Antiviral | Yes |
Prediction | 0.820691 |