Chemoinformaics analysis of CHRYSAMMINIC-ACID
Molecular Weight | 420.202 | nRot | 4 |
Heavy Atom Molecular Weight | 416.17 | nRig | 24 |
Exact Molecular Weight | 419.983 | nRing | 3 |
Solubility: LogS | -5.377 | nHRing | 0 |
Solubility: LogP | -0.224 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 4 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 12 |
No. of Oxygen atom | 12 | No. of Arom Bond | 12 |
nHA | 12 | APOL | 40.0712 |
nHD | 2 | BPOL | 10.4128 |
QED | 0.181 |
Synth | 4.043 |
Natural Product Likeliness | -0.013 |
NR-PPAR-gamma | 0 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.641 |
CACO-2 | -5.143 |
MDCK | 0.00241487 |
BBB | 0.086 |
PPB | 0.818936 |
VDSS | 0.996 |
FU | 0.0849519 |
CYP1A2-inh | 0.413 |
CYP1A2-sub | 0.033 |
CYP2c19-inh | 0.073 |
CYP2c19-sub | 0.035 |
CYP2c9-inh | 0.43 |
CYP2c9-sub | 0.13 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.017 |
CYP3a4-inh | 0.062 |
CYP3a4-sub | 0.001 |
CL | 1.569 |
T12 | 0.304 |
hERG | 0.527 |
Ames | 0.96 |
ROA | 0.486 |
SkinSen | 0.973 |
Carcinogencity | 0.792 |
EI | 0.846 |
Respiratory | 0.533 |
NR-Aromatase | 0.001 |
Antiviral | Yes |
Prediction | 0.526761 |