Chemoinformaics analysis of 7-Deoxygelsemide or 9- Deoxygelsemide
Molecular Weight | 196.202 | nRot | 0 |
Heavy Atom Molecular Weight | 184.106 | nRig | 14 |
Exact Molecular Weight | 196.074 | nRing | 3 |
Solubility: LogS | -1.26 | nHRing | 2 |
Solubility: LogP | 0.452 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 10 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 27.9095 |
nHD | 1 | BPOL | 16.3785 |
QED | 0.557 |
Synth | 4.931 |
Natural Product Likeliness | 2.916 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.393 |
CACO-2 | -4.733 |
MDCK | 0.0000374 |
BBB | 0.981 |
PPB | 0.235052 |
VDSS | 0.916 |
FU | 0.694346 |
CYP1A2-inh | 0.281 |
CYP1A2-sub | 0.505 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.635 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.154 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.234 |
CYP3a4-inh | 0.07 |
CYP3a4-sub | 0.319 |
CL | 9.011 |
T12 | 0.606 |
hERG | 0.024 |
Ames | 0.298 |
ROA | 0.691 |
SkinSen | 0.101 |
Carcinogencity | 0.932 |
EI | 0.038 |
Respiratory | 0.923 |
NR-Aromatase | 0.002 |
Antiviral | No |
Prediction | 0.891635 |