Chemoinformaics analysis of 2,3-Dihydroamentoflavone


Molecular Weight 540.48 nRot 3
Heavy Atom Molecular Weight 520.32 nRig 36
Exact Molecular Weight 540.106 nRing 6
Solubility: LogS -5.436 nHRing 2
Solubility: LogP 5.575 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 60 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 40 No. of Aromatic Carbocycles 4
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 28
No. of Oxygen atom 10 No. of Arom Bond 29
nHA 10 APOL 71.4559
nHD 6 BPOL 25.2721
QED 0.181
Synth 3.542
Natural Product Likeliness 1.602
NR-PPAR-gamma 0.967
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.026
Pgp-sub 0.001
HIA 0.513
CACO-2 -5.418
MDCK 0.00000602
BBB 0.001
PPB 0.981446
VDSS 0.355
FU 0.0258954
CYP1A2-inh 0.753
CYP1A2-sub 0.105
CYP2c19-inh 0.783
CYP2c19-sub 0.037
CYP2c9-inh 0.771
CYP2c9-sub 0.907
CYP2d6-inh 0.084
CYP2d6-sub 0.264
CYP3a4-inh 0.281
CYP3a4-sub 0.081
CL 6.645
T12 0.452
hERG 0.052
Ames 0.653
ROA 0.769
SkinSen 0.912
Carcinogencity 0.125
EI 0.897
Respiratory 0.046
NR-Aromatase 0.886
Antiviral Yes
Prediction 0.70286