Chemoinformaics analysis of exiguaflavanone A


Molecular Weight 424.493 nRot 6
Heavy Atom Molecular Weight 396.269 nRig 20
Exact Molecular Weight 424.189 nRing 3
Solubility: LogS -3.496 nHRing 1
Solubility: LogP 5.807 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 65.2322
nHD 4 BPOL 30.6938
QED 0.468
Synth 4.005
Natural Product Likeliness 2.393
NR-PPAR-gamma 0.971
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.173
Pgp-sub 0.002
HIA 0.017
CACO-2 -4.837
MDCK 0.0000128
BBB 0.005
PPB 0.988475
VDSS 0.397
FU 0.0117214
CYP1A2-inh 0.555
CYP1A2-sub 0.831
CYP2c19-inh 0.826
CYP2c19-sub 0.068
CYP2c9-inh 0.876
CYP2c9-sub 0.958
CYP2d6-inh 0.904
CYP2d6-sub 0.466
CYP3a4-inh 0.264
CYP3a4-sub 0.205
CL 13.262
T12 0.252
hERG 0.032
Ames 0.053
ROA 0.747
SkinSen 0.928
Carcinogencity 0.312
EI 0.907
Respiratory 0.775
NR-Aromatase 0.723
Antiviral Yes
Prediction 0.720678