Chemoinformaics analysis of 6,7-DIHYDROXYCOUMARIN


Molecular Weight 178.143 nRot 0
Heavy Atom Molecular Weight 172.095 nRig 12
Exact Molecular Weight 178.027 nRing 2
Solubility: LogS -2.377 nHRing 1
Solubility: LogP 0.911 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 22.2388
nHD 2 BPOL 8.62324
QED 0.469
Synth 2.18
Natural Product Likeliness 1.028
NR-PPAR-gamma 0.076
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.937
HIA 0.012
CACO-2 -4.765
MDCK 0.0000124
BBB 0.031
PPB 0.852065
VDSS 0.487
FU 0.198294
CYP1A2-inh 0.91
CYP1A2-sub 0.74
CYP2c19-inh 0.053
CYP2c19-sub 0.056
CYP2c9-inh 0.061
CYP2c9-sub 0.757
CYP2d6-inh 0.472
CYP2d6-sub 0.609
CYP3a4-inh 0.434
CYP3a4-sub 0.151
CL 16.579
T12 0.882
hERG 0.049
Ames 0.12
ROA 0.099
SkinSen 0.921
Carcinogencity 0.721
EI 0.979
Respiratory 0.301
NR-Aromatase 0.092
Antiviral No
Prediction 0.76216