Chemoinformaics analysis of Javlor
Molecular Weight | 816.943 | nRot | 7 |
Heavy Atom Molecular Weight | 762.511 | nRig | 1 |
Exact Molecular Weight | 816.391 | nRing | 9 |
Solubility: LogS | -8.287 | nHRing | 6 |
Solubility: LogP | 15.418 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 113 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 59 | No. of Aromatic Carbocycles | 2 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 45 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 15 |
No. of Oxygen atom | 8 | No. of Arom Bond | 16 |
nHA | 11 | APOL | 123.087 |
nHD | 2 | BPOL | 71.6472 |
QED | 0.056 |
Synth | 1.974 |
Natural Product Likeliness | 0.098 |
NR-PPAR-gamma | 0.021 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -5.487 |
MDCK | 0.00000129 |
BBB | 0.001 |
PPB | 1.0284 |
VDSS | 5.016 |
FU | 0.00532617 |
CYP1A2-inh | 0.017 |
CYP1A2-sub | 0.1 |
CYP2c19-inh | 0.079 |
CYP2c19-sub | 0.041 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.978 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.005 |
CYP3a4-inh | 0.117 |
CYP3a4-sub | 0.007 |
CL | 4.56 |
T12 | 0.005 |
hERG | 0.679 |
Ames | 0.005 |
ROA | 0.005 |
SkinSen | 0.988 |
Carcinogencity | 0.013 |
EI | 0.913 |
Respiratory | 0.377 |
NR-Aromatase | 0.044 |
Antiviral | Yes |
Prediction | 0.91463 |