Chemoinformaics analysis of GALLIC-ACID-ETHYL-ESTER


Molecular Weight 230.216 nRot 3
Heavy Atom Molecular Weight 216.104 nRig 7
Exact Molecular Weight 230.079 nRing 1
Solubility: LogS -1.867 nHRing 0
Solubility: LogP 2.042 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 6 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 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 5 APOL 30.8471
nHD 3 BPOL 14.9129
QED 0.52
Synth 2.118
Natural Product Likeliness 0.462
NR-PPAR-gamma 0.781
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.002
HIA 0.025
CACO-2 -4.801
MDCK 0.0000147
BBB 0.104
PPB 0.921351
VDSS 0.397
FU 0.0661118
CYP1A2-inh 0.85
CYP1A2-sub 0.348
CYP2c19-inh 0.072
CYP2c19-sub 0.059
CYP2c9-inh 0.303
CYP2c9-sub 0.442
CYP2d6-inh 0.283
CYP2d6-sub 0.218
CYP3a4-inh 0.165
CYP3a4-sub 0.125
CL 17.557
T12 0.934
hERG 0.039
Ames 0.148
ROA 0.006
SkinSen 0.933
Carcinogencity 0.034
EI 0.954
Respiratory 0.103
NR-Aromatase 0.149
Antiviral No
Prediction 0.891098