Chemoinformaics analysis of DAMSINIC-ACID
Molecular Weight | 204.134 | nRot | 2 |
Heavy Atom Molecular Weight | 196.07 | nRig | 7 |
Exact Molecular Weight | 204.027 | nRing | 1 |
Solubility: LogS | -0.504 | nHRing | 1 |
Solubility: LogP | -1.588 | No. of Aliphatic Rings | 1 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 22.6383 |
nHD | 4 | BPOL | 11.4977 |
QED | 0.363 |
Synth | 3.537 |
Natural Product Likeliness | 0.916 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.704 |
HIA | 0.6 |
CACO-2 | -6.055 |
MDCK | 0.00527751 |
BBB | 0.258 |
PPB | 0.337548 |
VDSS | 1.192 |
FU | 0.606702 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.069 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.089 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.431 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.139 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.011 |
CL | 2.18 |
T12 | 0.806 |
hERG | 0.116 |
Ames | 0.225 |
ROA | 0.005 |
SkinSen | 0.41 |
Carcinogencity | 0.907 |
EI | 0.047 |
Respiratory | 0.936 |
NR-Aromatase | 0.571 |
Antiviral | No |
Prediction | 0.930296 |