Chemoinformaics analysis of 1-O-p-coumaroylglycerol


Molecular Weight 238.239 nRot 5
Heavy Atom Molecular Weight 224.127 nRig 8
Exact Molecular Weight 238.084 nRing 1
Solubility: LogS -0.816 nHRing 0
Solubility: LogP 1.172 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 33.3851
nHD 3 BPOL 16.6489
QED 0.507
Synth 2.598
Natural Product Likeliness 1.244
NR-PPAR-gamma 0.429
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.1
HIA 0.425
CACO-2 -5.101
MDCK 0.0000137
BBB 0.918
PPB 0.643293
VDSS 0.564
FU 0.471178
CYP1A2-inh 0.262
CYP1A2-sub 0.057
CYP2c19-inh 0.097
CYP2c19-sub 0.133
CYP2c9-inh 0.058
CYP2c9-sub 0.831
CYP2d6-inh 0.005
CYP2d6-sub 0.445
CYP3a4-inh 0.039
CYP3a4-sub 0.258
CL 9.276
T12 0.93
hERG 0.034
Ames 0.101
ROA 0.73
SkinSen 0.924
Carcinogencity 0.482
EI 0.065
Respiratory 0.08
NR-Aromatase 0.031
Antiviral Yes
Prediction 0.600229