Chemoinformaics analysis of 5,7-Dihydroxy-4-phenylcoumarin


Molecular Weight 254.241 nRot 1
Heavy Atom Molecular Weight 244.161 nRig 18
Exact Molecular Weight 254.058 nRing 3
Solubility: LogS -3.272 nHRing 1
Solubility: LogP 2.917 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
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 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 4 No. of Arom Bond 17
nHA 4 APOL 34.9259
nHD 2 BPOL 12.6361
QED 0.655
Synth 2.098
Natural Product Likeliness 0.923
NR-PPAR-gamma 0.965
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.544
HIA 0.01
CACO-2 -4.875
MDCK 0.000013
BBB 0.041
PPB 0.978144
VDSS 0.477
FU 0.0179364
CYP1A2-inh 0.985
CYP1A2-sub 0.675
CYP2c19-inh 0.652
CYP2c19-sub 0.057
CYP2c9-inh 0.592
CYP2c9-sub 0.91
CYP2d6-inh 0.876
CYP2d6-sub 0.665
CYP3a4-inh 0.703
CYP3a4-sub 0.136
CL 10.612
T12 0.836
hERG 0.089
Ames 0.245
ROA 0.07
SkinSen 0.905
Carcinogencity 0.275
EI 0.974
Respiratory 0.283
NR-Aromatase 0.227
Antiviral Yes
Prediction 0.75987