Chemoinformaics analysis of dimethoxyipomine
Molecular Weight | 597.661 | nRot | 9 |
Heavy Atom Molecular Weight | 558.349 | nRig | 30 |
Exact Molecular Weight | 597.257 | nRing | 5 |
Solubility: LogS | -3.877 | nHRing | 3 |
Solubility: LogP | 3.127 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 39 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 32 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 10 | No. of Arom Bond | 12 |
nHA | 11 | APOL | 88.5649 |
nHD | 4 | BPOL | 50.3831 |
QED | 0.25 |
Synth | 4.341 |
Natural Product Likeliness | 1.119 |
NR-PPAR-gamma | 0.767 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.082 |
Pgp-sub | 0.961 |
HIA | 0.937 |
CACO-2 | -5.884 |
MDCK | 0.0000356 |
BBB | 0.634 |
PPB | 0.861402 |
VDSS | 0.801 |
FU | 0.121503 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.107 |
CYP2c19-inh | 0.033 |
CYP2c19-sub | 0.832 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.4 |
CYP2d6-inh | 0.74 |
CYP2d6-sub | 0.857 |
CYP3a4-inh | 0.038 |
CYP3a4-sub | 0.649 |
CL | 10.003 |
T12 | 0.69 |
hERG | 0.805 |
Ames | 0.375 |
ROA | 0.293 |
SkinSen | 0.875 |
Carcinogencity | 0.722 |
EI | 0.004 |
Respiratory | 0.72 |
NR-Aromatase | 0.813 |
Antiviral | Yes |
Prediction | 0.908872 |