Chemoinformaics analysis of Dihydrojavanicin Z
Molecular Weight | 292.287 | nRot | 3 |
Heavy Atom Molecular Weight | 276.159 | nRig | 12 |
Exact Molecular Weight | 292.095 | nRing | 2 |
Solubility: LogS | -2.355 | nHRing | 0 |
Solubility: LogP | 2.069 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 40.5307 |
nHD | 2 | BPOL | 20.3913 |
QED | 0.645 |
Synth | 2.751 |
Natural Product Likeliness | 1.42 |
NR-PPAR-gamma | 0.774 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.015 |
Pgp-sub | 0.955 |
HIA | 0.055 |
CACO-2 | -5.055 |
MDCK | 0.00000586 |
BBB | 0.006 |
PPB | 0.96953 |
VDSS | 0.469 |
FU | 0.0825925 |
CYP1A2-inh | 0.494 |
CYP1A2-sub | 0.962 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.128 |
CYP2c9-inh | 0.231 |
CYP2c9-sub | 0.806 |
CYP2d6-inh | 0.082 |
CYP2d6-sub | 0.292 |
CYP3a4-inh | 0.066 |
CYP3a4-sub | 0.191 |
CL | 14.181 |
T12 | 0.914 |
hERG | 0.047 |
Ames | 0.353 |
ROA | 0.045 |
SkinSen | 0.908 |
Carcinogencity | 0.027 |
EI | 0.901 |
Respiratory | 0.06 |
NR-Aromatase | 0.167 |
Antiviral | Yes |
Prediction | 0.802865 |