Chemoinformaics analysis of 6,7- dimethyl aesculetin


Molecular Weight 206.197 nRot 2
Heavy Atom Molecular Weight 196.117 nRig 12
Exact Molecular Weight 206.058 nRing 2
Solubility: LogS -2.094 nHRing 1
Solubility: LogP 1.38 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 28.2459
nHD 0 BPOL 16.1081
QED 0.703
Synth 1.858
Natural Product Likeliness 0.547
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.019
Pgp-sub 0.128
HIA 0.005
CACO-2 -4.656
MDCK 0.0000313
BBB 0.498
PPB 0.664831
VDSS 0.882
FU 0.256596
CYP1A2-inh 0.967
CYP1A2-sub 0.968
CYP2c19-inh 0.319
CYP2c19-sub 0.624
CYP2c9-inh 0.034
CYP2c9-sub 0.855
CYP2d6-inh 0.178
CYP2d6-sub 0.906
CYP3a4-inh 0.085
CYP3a4-sub 0.475
CL 11.015
T12 0.814
hERG 0.203
Ames 0.117
ROA 0.072
SkinSen 0.322
Carcinogencity 0.496
EI 0.898
Respiratory 0.069
NR-Aromatase 0.182
Antiviral No
Prediction 0.688709