Chemoinformaics analysis of Isoschimawalin A
Molecular Weight | 1254.84 | nRot | 12 |
Heavy Atom Molecular Weight | 1220.57 | nRig | 66 |
Exact Molecular Weight | 1254.09 | nRing | 10 |
Solubility: LogS | -5.284 | nHRing | 3 |
Solubility: LogP | 1.431 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 9 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 124 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 90 | No. of Aromatic Carbocycles | 7 |
nHetero | 35 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 55 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 46 |
No. of Oxygen atom | 35 | No. of Arom Bond | 49 |
nHA | 34 | APOL | 142.591 |
nHD | 19 | BPOL | 54.941 |
QED | 0.016 |
Synth | 6.792 |
Natural Product Likeliness | 1.089 |
NR-PPAR-gamma | 0.01 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.017 |
Pgp-sub | 0.002 |
HIA | 0.998 |
CACO-2 | -7.243 |
MDCK | 0.00000302 |
BBB | 0 |
PPB | 0.834638 |
VDSS | 0.01 |
FU | 1.81293 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.002 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.008 |
CYP2c9-inh | 0.129 |
CYP2c9-sub | 0.005 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.022 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0 |
CL | 3.708 |
T12 | 0.969 |
hERG | 0.001 |
Ames | 0.023 |
ROA | 0 |
SkinSen | 0.958 |
Carcinogencity | 0.002 |
EI | 0.948 |
Respiratory | 0 |
NR-Aromatase | 0.138 |
Antiviral | Yes |
Prediction | 0.723675 |