Chemoinformaics analysis of Isomitraphylline
Molecular Weight | 368.433 | nRot | 1 |
Heavy Atom Molecular Weight | 344.241 | nRig | 27 |
Exact Molecular Weight | 368.174 | nRing | 5 |
Solubility: LogS | -2.765 | nHRing | 4 |
Solubility: LogP | 2.846 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 21 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 56.481 |
nHD | 1 | BPOL | 31.565 |
QED | 0.769 |
Synth | 4.712 |
Natural Product Likeliness | 1.865 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.12 |
HIA | 0.006 |
CACO-2 | -4.736 |
MDCK | 0.0000402 |
BBB | 0.972 |
PPB | 0.560438 |
VDSS | 1.719 |
FU | 0.549839 |
CYP1A2-inh | 0.128 |
CYP1A2-sub | 0.504 |
CYP2c19-inh | 0.322 |
CYP2c19-sub | 0.931 |
CYP2c9-inh | 0.457 |
CYP2c9-sub | 0.102 |
CYP2d6-inh | 0.827 |
CYP2d6-sub | 0.603 |
CYP3a4-inh | 0.91 |
CYP3a4-sub | 0.92 |
CL | 12.78 |
T12 | 0.264 |
hERG | 0.301 |
Ames | 0.849 |
ROA | 0.892 |
SkinSen | 0.821 |
Carcinogencity | 0.965 |
EI | 0.012 |
Respiratory | 0.974 |
NR-Aromatase | 0.02 |
Antiviral | No |
Prediction | 0.681801 |