Chemoinformaics analysis of DENIAGENIN
Molecular Weight | 382.497 | nRot | 1 |
Heavy Atom Molecular Weight | 348.225 | nRig | 20 |
Exact Molecular Weight | 382.236 | nRing | 4 |
Solubility: LogS | -2.034 | nHRing | 0 |
Solubility: LogP | 0.641 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 62.553 |
nHD | 6 | BPOL | 34.109 |
QED | 0.367 |
Synth | 5.141 |
Natural Product Likeliness | 3.095 |
NR-PPAR-gamma | 0.127 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.036 |
HIA | 0.791 |
CACO-2 | -5.259 |
MDCK | 0.00033973 |
BBB | 0.522 |
PPB | 0.280401 |
VDSS | 0.818 |
FU | 0.444652 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.245 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.806 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.275 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.126 |
CYP3a4-inh | 0.028 |
CYP3a4-sub | 0.109 |
CL | 3.474 |
T12 | 0.137 |
hERG | 0.022 |
Ames | 0.058 |
ROA | 0.913 |
SkinSen | 0.017 |
Carcinogencity | 0.089 |
EI | 0.006 |
Respiratory | 0.242 |
NR-Aromatase | 0.844 |
Antiviral | Yes |
Prediction | 0.586982 |