Chemoinformaics analysis of 7-hydroxy-5, 2´, 4´- trimethoxy flavanone (Carasinone)


Molecular Weight 328.32 nRot 4
Heavy Atom Molecular Weight 312.192 nRig 18
Exact Molecular Weight 328.095 nRing 3
Solubility: LogS -3.779 nHRing 1
Solubility: LogP 2.763 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 45.5407
nHD 1 BPOL 23.8633
QED 0.792
Synth 2.207
Natural Product Likeliness 0.833
NR-PPAR-gamma 0.016
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.009
Pgp-sub 0.975
HIA 0.007
CACO-2 -4.715
MDCK 0.0000394
BBB 0.063
PPB 0.839389
VDSS 0.545
FU 0.115182
CYP1A2-inh 0.732
CYP1A2-sub 0.962
CYP2c19-inh 0.81
CYP2c19-sub 0.275
CYP2c9-inh 0.448
CYP2c9-sub 0.912
CYP2d6-inh 0.699
CYP2d6-sub 0.928
CYP3a4-inh 0.853
CYP3a4-sub 0.381
CL 8.297
T12 0.835
hERG 0.053
Ames 0.044
ROA 0.163
SkinSen 0.526
Carcinogencity 0.086
EI 0.364
Respiratory 0.373
NR-Aromatase 0.8
Antiviral Yes
Prediction 0.852181