Chemoinformaics analysis of Juglanin
Molecular Weight | 418.354 | nRot | 4 |
Heavy Atom Molecular Weight | 400.21 | nRig | 23 |
Exact Molecular Weight | 418.09 | nRing | 4 |
Solubility: LogS | -3.937 | nHRing | 2 |
Solubility: LogP | 0.781 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 10 | No. of Arom Bond | 17 |
nHA | 10 | APOL | 53.4223 |
nHD | 6 | BPOL | 24.1337 |
QED | 0.348 |
Synth | 3.708 |
Natural Product Likeliness | 2.121 |
NR-PPAR-gamma | 0.935 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.139 |
HIA | 0.409 |
CACO-2 | -5.969 |
MDCK | 0.00000745 |
BBB | 0.03 |
PPB | 0.899277 |
VDSS | 0.937 |
FU | 0.123432 |
CYP1A2-inh | 0.103 |
CYP1A2-sub | 0.048 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.052 |
CYP2c9-sub | 0.702 |
CYP2d6-inh | 0.257 |
CYP2d6-sub | 0.2 |
CYP3a4-inh | 0.206 |
CYP3a4-sub | 0.031 |
CL | 5.122 |
T12 | 0.81 |
hERG | 0.019 |
Ames | 0.771 |
ROA | 0.138 |
SkinSen | 0.111 |
Carcinogencity | 0.176 |
EI | 0.052 |
Respiratory | 0.029 |
NR-Aromatase | 0.946 |
Antiviral | Yes |
Prediction | 0.843747 |