Chemoinformaics analysis of (+)-GALLOCATECHOL


Molecular Weight 306.27 nRot 1
Heavy Atom Molecular Weight 292.158 nRig 17
Exact Molecular Weight 306.074 nRing 3
Solubility: LogS -2.88 nHRing 1
Solubility: LogP 0.736 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 7 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 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 39.9991
nHD 6 BPOL 15.7809
QED 0.437
Synth 3.521
Natural Product Likeliness 2.272
NR-PPAR-gamma 0.921
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.003
HIA 0.274
CACO-2 -6.306
MDCK 0.00000389
BBB 0.019
PPB 0.911575
VDSS 0.572
FU 0.0979995
CYP1A2-inh 0.095
CYP1A2-sub 0.124
CYP2c19-inh 0.02
CYP2c19-sub 0.051
CYP2c9-inh 0.174
CYP2c9-sub 0.52
CYP2d6-inh 0.037
CYP2d6-sub 0.224
CYP3a4-inh 0.142
CYP3a4-sub 0.15
CL 17.081
T12 0.87
hERG 0.067
Ames 0.437
ROA 0.187
SkinSen 0.958
Carcinogencity 0.036
EI 0.902
Respiratory 0.085
NR-Aromatase 0.623
Antiviral Yes
Prediction 0.836236