Chemoinformaics analysis of ACONOTIC-ACID
Molecular Weight | 348.439 | nRot | 1 |
Heavy Atom Molecular Weight | 320.215 | nRig | 22 |
Exact Molecular Weight | 348.194 | nRing | 4 |
Solubility: LogS | -2.659 | nHRing | 0 |
Solubility: LogP | 1.324 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 56.0802 |
nHD | 3 | BPOL | 29.8258 |
QED | 0.632 |
Synth | 5.991 |
Natural Product Likeliness | 3.157 |
NR-PPAR-gamma | 0.714 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0 |
HIA | 0.028 |
CACO-2 | -5.499 |
MDCK | 0.0000186 |
BBB | 0.71 |
PPB | 0.852226 |
VDSS | 0.396 |
FU | 0.163646 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.747 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.801 |
CYP2c9-inh | 0.051 |
CYP2c9-sub | 0.166 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.119 |
CYP3a4-inh | 0.056 |
CYP3a4-sub | 0.144 |
CL | 1.719 |
T12 | 0.124 |
hERG | 0.015 |
Ames | 0.214 |
ROA | 0.751 |
SkinSen | 0.031 |
Carcinogencity | 0.232 |
EI | 0.013 |
Respiratory | 0.932 |
NR-Aromatase | 0.874 |
Antiviral | Yes |
Prediction | 0.556963 |