Chemoinformaics analysis of O-HYDROXYCOUMARIC-ACID


Molecular Weight 262.183 nRot 3
Heavy Atom Molecular Weight 253.111 nRig 8
Exact Molecular Weight 262.045 nRing 1
Solubility: LogS -2.791 nHRing 0
Solubility: LogP 2.521 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 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 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 29.2501
nHD 0 BPOL 17.5759
QED 0.616
Synth 2.077
Natural Product Likeliness -0.336
NR-PPAR-gamma 0.72
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.1
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.595
MDCK 0.0000351
BBB 0.865
PPB 0.756799
VDSS 0.52
FU 0.161902
CYP1A2-inh 0.919
CYP1A2-sub 0.288
CYP2c19-inh 0.879
CYP2c19-sub 0.43
CYP2c9-inh 0.429
CYP2c9-sub 0.719
CYP2d6-inh 0.004
CYP2d6-sub 0.479
CYP3a4-inh 0.04
CYP3a4-sub 0.251
CL 10.241
T12 0.793
hERG 0.005
Ames 0.219
ROA 0.325
SkinSen 0.818
Carcinogencity 0.484
EI 0.793
Respiratory 0.945
NR-Aromatase 0.037
Antiviral Yes
Prediction 0.724218