Chemoinformaics analysis of N-COUMARYL-QUINIC-ACID


Molecular Weight 302.458 nRot 1
Heavy Atom Molecular Weight 272.218 nRig 18
Exact Molecular Weight 302.225 nRing 3
Solubility: LogS -4.709 nHRing 0
Solubility: LogP 4.466 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 52 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
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 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 55.0078
nHD 1 BPOL 30.9642
QED 0.709
Synth 4.217
Natural Product Likeliness 2.922
NR-PPAR-gamma 0.698
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.151
Pgp-sub 0.001
HIA 0.011
CACO-2 -5.032
MDCK 0.0000136
BBB 0.084
PPB 0.957667
VDSS 0.671
FU 0.0282038
CYP1A2-inh 0.037
CYP1A2-sub 0.869
CYP2c19-inh 0.046
CYP2c19-sub 0.912
CYP2c9-inh 0.196
CYP2c9-sub 0.671
CYP2d6-inh 0.028
CYP2d6-sub 0.495
CYP3a4-inh 0.09
CYP3a4-sub 0.453
CL 0.665
T12 0.343
hERG 0.004
Ames 0.027
ROA 0.081
SkinSen 0.514
Carcinogencity 0.384
EI 0.228
Respiratory 0.957
NR-Aromatase 0.053
Antiviral No
Prediction 0.668046