Chemoinformaics analysis of DIHYDROEDULAN I
Molecular Weight | 194.318 | nRot | 0 |
Heavy Atom Molecular Weight | 172.142 | nRig | 11 |
Exact Molecular Weight | 194.167 | nRing | 2 |
Solubility: LogS | -3.936 | nHRing | 1 |
Solubility: LogP | 4.009 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 13 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 37.1814 |
nHD | 0 | BPOL | 23.8066 |
QED | 0.536 |
Synth | 4.298 |
Natural Product Likeliness | 2.496 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.41 |
MDCK | 0.0000199 |
BBB | 0.17 |
PPB | 0.888225 |
VDSS | 1.763 |
FU | 0.162842 |
CYP1A2-inh | 0.095 |
CYP1A2-sub | 0.58 |
CYP2c19-inh | 0.187 |
CYP2c19-sub | 0.942 |
CYP2c9-inh | 0.143 |
CYP2c9-sub | 0.693 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.811 |
CYP3a4-inh | 0.15 |
CYP3a4-sub | 0.405 |
CL | 12.472 |
T12 | 0.157 |
hERG | 0.012 |
Ames | 0.009 |
ROA | 0.024 |
SkinSen | 0.33 |
Carcinogencity | 0.609 |
EI | 0.719 |
Respiratory | 0.79 |
NR-Aromatase | 0.03 |
Antiviral | Yes |
Prediction | 0.708504 |