Chemoinformaics analysis of CRATAEGOLIC-ACID
Molecular Weight | 318.457 | nRot | 4 |
Heavy Atom Molecular Weight | 288.217 | nRig | 17 |
Exact Molecular Weight | 318.219 | nRing | 3 |
Solubility: LogS | -4.678 | nHRing | 1 |
Solubility: LogP | 4.509 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 3 | No. of Arom Bond | 5 |
nHA | 2 | APOL | 55.8098 |
nHD | 1 | BPOL | 32.7002 |
QED | 0.834 |
Synth | 4.117 |
Natural Product Likeliness | 2.388 |
NR-PPAR-gamma | 0.888 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.945 |
MDCK | 0.0000228 |
BBB | 0.498 |
PPB | 0.986896 |
VDSS | 1.276 |
FU | 0.0165128 |
CYP1A2-inh | 0.059 |
CYP1A2-sub | 0.331 |
CYP2c19-inh | 0.056 |
CYP2c19-sub | 0.783 |
CYP2c9-inh | 0.339 |
CYP2c9-sub | 0.864 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.737 |
CYP3a4-inh | 0.042 |
CYP3a4-sub | 0.113 |
CL | 16.366 |
T12 | 0.512 |
hERG | 0.019 |
Ames | 0.008 |
ROA | 0.772 |
SkinSen | 0.099 |
Carcinogencity | 0.475 |
EI | 0.16 |
Respiratory | 0.965 |
NR-Aromatase | 0.02 |
Antiviral | No |
Prediction | 0.71899 |