Chemoinformaics analysis of 6,7-DIHYDROXYCOUMARIN-6-GLUCOSIDE


Molecular Weight 340.284 nRot 3
Heavy Atom Molecular Weight 324.156 nRig 18
Exact Molecular Weight 340.079 nRing 3
Solubility: LogS -1.985 nHRing 2
Solubility: LogP -1.068 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 9 No. of Arom Bond 11
nHA 9 APOL 42.9367
nHD 5 BPOL 22.1273
QED 0.429
Synth 3.732
Natural Product Likeliness 2.146
NR-PPAR-gamma 0.031
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.491
HIA 0.829
CACO-2 -5.95
MDCK 0.000186059
BBB 0.765
PPB 0.561006
VDSS 0.626
FU 0.454914
CYP1A2-inh 0.057
CYP1A2-sub 0.074
CYP2c19-inh 0.014
CYP2c19-sub 0.063
CYP2c9-inh 0.002
CYP2c9-sub 0.315
CYP2d6-inh 0.008
CYP2d6-sub 0.25
CYP3a4-inh 0.011
CYP3a4-sub 0.027
CL 4.015
T12 0.592
hERG 0.048
Ames 0.293
ROA 0.058
SkinSen 0.05
Carcinogencity 0.738
EI 0.012
Respiratory 0.029
NR-Aromatase 0.074
Antiviral Yes
Prediction 0.589187