Chemoinformaics analysis of Dihydroalpinumisoflavone


Molecular Weight 338.359 nRot 1
Heavy Atom Molecular Weight 320.215 nRig 23
Exact Molecular Weight 338.115 nRing 4
Solubility: LogS -3.696 nHRing 2
Solubility: LogP 4.411 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 5 APOL 49.4123
nHD 2 BPOL 22.3977
QED 0.702
Synth 2.745
Natural Product Likeliness 1.685
NR-PPAR-gamma 0.981
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.004
HIA 0.009
CACO-2 -4.681
MDCK 0.0000182
BBB 0.022
PPB 0.994853
VDSS 0.47
FU 0.00886637
CYP1A2-inh 0.873
CYP1A2-sub 0.488
CYP2c19-inh 0.842
CYP2c19-sub 0.062
CYP2c9-inh 0.727
CYP2c9-sub 0.943
CYP2d6-inh 0.52
CYP2d6-sub 0.686
CYP3a4-inh 0.25
CYP3a4-sub 0.133
CL 3.607
T12 0.444
hERG 0.028
Ames 0.065
ROA 0.475
SkinSen 0.585
Carcinogencity 0.437
EI 0.238
Respiratory 0.088
NR-Aromatase 0.874
Antiviral Yes
Prediction 0.850774