Chemoinformaics analysis of CITRUSIN A
Molecular Weight | 538.546 | nRot | 12 |
Heavy Atom Molecular Weight | 504.274 | nRig | 19 |
Exact Molecular Weight | 538.205 | nRing | 3 |
Solubility: LogS | -2.053 | nHRing | 1 |
Solubility: LogP | -0.556 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 26 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 12 | No. of Arom Bond | 12 |
nHA | 12 | APOL | 75.715 |
nHD | 7 | BPOL | 42.789 |
QED | 0.181 |
Synth | 4.243 |
Natural Product Likeliness | 1.681 |
NR-PPAR-gamma | 0.007 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.939 |
HIA | 0.886 |
CACO-2 | -5.844 |
MDCK | 0.000109173 |
BBB | 0.536 |
PPB | 0.371437 |
VDSS | 0.347 |
FU | 0.237796 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.083 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.752 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.331 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.368 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.069 |
CL | 2.222 |
T12 | 0.597 |
hERG | 0.144 |
Ames | 0.088 |
ROA | 0.04 |
SkinSen | 0.038 |
Carcinogencity | 0.138 |
EI | 0.006 |
Respiratory | 0.004 |
NR-Aromatase | 0.789 |
Antiviral | Yes |
Prediction | 0.915678 |