Chemoinformaics analysis of TRANS-NEOCHLOROGENIC-ACID
Molecular Weight | 354.311 | nRot | 4 |
Heavy Atom Molecular Weight | 336.167 | nRig | 15 |
Exact Molecular Weight | 354.095 | nRing | 2 |
Solubility: LogS | -1.198 | nHRing | 0 |
Solubility: LogP | -0.162 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 9 | No. of Arom Bond | 6 |
nHA | 8 | APOL | 45.9403 |
nHD | 6 | BPOL | 21.5297 |
QED | 0.234 |
Synth | 3.871 |
Natural Product Likeliness | 2.246 |
NR-PPAR-gamma | 0.647 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.558 |
HIA | 0.873 |
CACO-2 | -6.127 |
MDCK | 0.0000988 |
BBB | 0.59 |
PPB | 0.671863 |
VDSS | 0.351 |
FU | 0.340679 |
CYP1A2-inh | 0.036 |
CYP1A2-sub | 0.042 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.511 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.156 |
CYP3a4-inh | 0.03 |
CYP3a4-sub | 0.022 |
CL | 3.251 |
T12 | 0.928 |
hERG | 0.014 |
Ames | 0.026 |
ROA | 0.028 |
SkinSen | 0.156 |
Carcinogencity | 0.059 |
EI | 0.02 |
Respiratory | 0.031 |
NR-Aromatase | 0.108 |
Antiviral | Yes |
Prediction | 0.760491 |