Chemoinformaics analysis of Isoartocarpin
Molecular Weight | 434.488 | nRot | 4 |
Heavy Atom Molecular Weight | 408.28 | nRig | 24 |
Exact Molecular Weight | 434.173 | nRing | 4 |
Solubility: LogS | -3.119 | nHRing | 2 |
Solubility: LogP | 6.036 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 65.5686 |
nHD | 2 | BPOL | 32.1594 |
QED | 0.506 |
Synth | 3.742 |
Natural Product Likeliness | 2.312 |
NR-PPAR-gamma | 0.878 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.501 |
Pgp-sub | 0.923 |
HIA | 0.073 |
CACO-2 | -4.826 |
MDCK | 0.000012 |
BBB | 0.004 |
PPB | 0.798564 |
VDSS | 1.008 |
FU | 0.149394 |
CYP1A2-inh | 0.224 |
CYP1A2-sub | 0.774 |
CYP2c19-inh | 0.934 |
CYP2c19-sub | 0.159 |
CYP2c9-inh | 0.92 |
CYP2c9-sub | 0.96 |
CYP2d6-inh | 0.527 |
CYP2d6-sub | 0.51 |
CYP3a4-inh | 0.361 |
CYP3a4-sub | 0.18 |
CL | 2.165 |
T12 | 0.113 |
hERG | 0.009 |
Ames | 0.671 |
ROA | 0.393 |
SkinSen | 0.244 |
Carcinogencity | 0.044 |
EI | 0.411 |
Respiratory | 0.855 |
NR-Aromatase | 0.959 |
Antiviral | Yes |
Prediction | 0.781867 |