Chemoinformaics analysis of trans-5-O-(4-coumaroyl)-D-quinic acid


Molecular Weight 338.312 nRot 4
Heavy Atom Molecular Weight 320.168 nRig 20
Exact Molecular Weight 338.1 nRing 2
Solubility: LogS -6.945 nHRing 0
Solubility: LogP 7.312 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 8 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 8 No. of Arom Bond 6
nHA 7 APOL 45.1383
nHD 5 BPOL 21.5297
QED 0.467
Synth 4.478
Natural Product Likeliness 2.96
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.881
Pgp-sub 0
HIA 0.003
CACO-2 -4.81
MDCK 0.00000841
BBB 0.657
PPB 0.965602
VDSS 2.778
FU 0.0121714
CYP1A2-inh 0.051
CYP1A2-sub 0.432
CYP2c19-inh 0.072
CYP2c19-sub 0.947
CYP2c9-inh 0.094
CYP2c9-sub 0.805
CYP2d6-inh 0.004
CYP2d6-sub 0.634
CYP3a4-inh 0.168
CYP3a4-sub 0.562
CL 14.677
T12 0.013
hERG 0.026
Ames 0.049
ROA 0.106
SkinSen 0.135
Carcinogencity 0.021
EI 0.01
Respiratory 0.691
NR-Aromatase 0.031
Antiviral Yes
Prediction 0.789318