Chemoinformaics analysis of 1-p-coumaroyl-beta-d-glucose


Molecular Weight 136.238 nRot 1
Heavy Atom Molecular Weight 120.11 nRig 6
Exact Molecular Weight 136.125 nRing 1
Solubility: LogS -4.032 nHRing 0
Solubility: LogP 3.932 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 27.3687
nHD 0 BPOL 16.0513
QED 0.519
Synth 3.629
Natural Product Likeliness 2.47
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.122
Pgp-sub 0.007
HIA 0.005
CACO-2 -4.439
MDCK 0.0000226
BBB 0.494
PPB 0.950411
VDSS 2.086
FU 0.050742
CYP1A2-inh 0.612
CYP1A2-sub 0.547
CYP2c19-inh 0.178
CYP2c19-sub 0.934
CYP2c9-inh 0.081
CYP2c9-sub 0.339
CYP2d6-inh 0.166
CYP2d6-sub 0.86
CYP3a4-inh 0.415
CYP3a4-sub 0.532
CL 10.244
T12 0.601
hERG 0.031
Ames 0.023
ROA 0.048
SkinSen 0.946
Carcinogencity 0.799
EI 0.978
Respiratory 0.891
NR-Aromatase 0.004
Antiviral No
Prediction 0.938956