Chemoinformaics analysis of SECOLOGANIN DIMETHYL ACETAL
Molecular Weight | 434.438 | nRot | 9 |
Heavy Atom Molecular Weight | 404.198 | nRig | 14 |
Exact Molecular Weight | 434.179 | nRing | 2 |
Solubility: LogS | -0.549 | nHRing | 2 |
Solubility: LogP | -0.574 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 60.5558 |
nHD | 4 | BPOL | 41.3802 |
QED | 0.193 |
Synth | 4.781 |
Natural Product Likeliness | 2.465 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.066 |
HIA | 0.874 |
CACO-2 | -5.525 |
MDCK | 0.000138839 |
BBB | 0.587 |
PPB | 0.239699 |
VDSS | 0.325 |
FU | 0.667048 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.117 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.62 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.045 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.12 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.22 |
CL | 1.688 |
T12 | 0.378 |
hERG | 0.017 |
Ames | 0.234 |
ROA | 0.136 |
SkinSen | 0.025 |
Carcinogencity | 0.924 |
EI | 0.009 |
Respiratory | 0.434 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.689406 |