Chemoinformaics analysis of 3-Deoxysappanone B
Molecular Weight | 286.283 | nRot | 2 |
Heavy Atom Molecular Weight | 272.171 | nRig | 18 |
Exact Molecular Weight | 286.084 | nRing | 3 |
Solubility: LogS | -3.693 | nHRing | 1 |
Solubility: LogP | 2.412 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 40.0651 |
nHD | 3 | BPOL | 16.6489 |
QED | 0.737 |
Synth | 2.899 |
Natural Product Likeliness | 1.651 |
NR-PPAR-gamma | 0.53 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.001 |
HIA | 0.019 |
CACO-2 | -4.73 |
MDCK | 0.0000104 |
BBB | 0.045 |
PPB | 0.969314 |
VDSS | 0.52 |
FU | 0.024075 |
CYP1A2-inh | 0.936 |
CYP1A2-sub | 0.39 |
CYP2c19-inh | 0.723 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.738 |
CYP2c9-sub | 0.878 |
CYP2d6-inh | 0.812 |
CYP2d6-sub | 0.893 |
CYP3a4-inh | 0.723 |
CYP3a4-sub | 0.231 |
CL | 17.979 |
T12 | 0.861 |
hERG | 0.04 |
Ames | 0.709 |
ROA | 0.204 |
SkinSen | 0.934 |
Carcinogencity | 0.808 |
EI | 0.922 |
Respiratory | 0.039 |
NR-Aromatase | 0.305 |
Antiviral | Yes |
Prediction | 0.851644 |