Chemoinformaics analysis of Javacarboline
Molecular Weight | 321.4 | nRot | 2 |
Heavy Atom Molecular Weight | 300.232 | nRig | 21 |
Exact Molecular Weight | 321.16 | nRing | 4 |
Solubility: LogS | -3.997 | nHRing | 3 |
Solubility: LogP | 4.466 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 15 |
No. of Oxygen atom | 2 | No. of Arom Bond | 16 |
nHA | 1 | APOL | 51.2067 |
nHD | 2 | BPOL | 24.2153 |
QED | 0.71 |
Synth | 3.692 |
Natural Product Likeliness | 0.465 |
NR-PPAR-gamma | 0.564 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.999 |
HIA | 0.019 |
CACO-2 | -5.26 |
MDCK | 0.000016 |
BBB | 0.703 |
PPB | 0.947645 |
VDSS | 0.255 |
FU | 0.0278728 |
CYP1A2-inh | 0.248 |
CYP1A2-sub | 0.772 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.168 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.272 |
CYP2d6-inh | 0.171 |
CYP2d6-sub | 0.208 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.072 |
CL | 4.198 |
T12 | 0.771 |
hERG | 0.02 |
Ames | 0.005 |
ROA | 0.351 |
SkinSen | 0.104 |
Carcinogencity | 0.035 |
EI | 0.06 |
Respiratory | 0.955 |
NR-Aromatase | 0.911 |
Antiviral | Yes |
Prediction | 0.782439 |