Chemoinformaics analysis of 3-O-Demethyl-2-O-methylalangiside
Molecular Weight | 622.884 | nRot | 7 |
Heavy Atom Molecular Weight | 560.388 | nRig | 1 |
Exact Molecular Weight | 622.444 | nRing | 5 |
Solubility: LogS | -1.872 | nHRing | 1 |
Solubility: LogP | 1.864 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 106 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 62 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 36 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 107.877 |
nHD | 6 | BPOL | 65.6708 |
QED | 0.545 |
Synth | 1.717 |
Natural Product Likeliness | 0.752 |
NR-PPAR-gamma | 0.781 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.035 |
Pgp-sub | 0.001 |
HIA | 0.012 |
CACO-2 | -5.229 |
MDCK | 0.0000431 |
BBB | 0.978 |
PPB | 0.781072 |
VDSS | 0.325 |
FU | 0.241767 |
CYP1A2-inh | 0.033 |
CYP1A2-sub | 0.178 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.073 |
CYP2c9-inh | 0.02 |
CYP2c9-sub | 0.946 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.103 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.028 |
CL | 5.604 |
T12 | 0.85 |
hERG | 0.015 |
Ames | 0.005 |
ROA | 0.024 |
SkinSen | 0.519 |
Carcinogencity | 0.141 |
EI | 0.987 |
Respiratory | 0.067 |
NR-Aromatase | 0.021 |
Antiviral | Yes |
Prediction | 0.647588 |