Chemoinformaics analysis of (+)-volkensiflavone


Molecular Weight 540.48 nRot 3
Heavy Atom Molecular Weight 520.32 nRig 36
Exact Molecular Weight 540.106 nRing 6
Solubility: LogS -4.698 nHRing 2
Solubility: LogP 4.79 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 0.186
Synth 3.767
Natural Product Likeliness 1.682
NR-PPAR-gamma 0.973
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.04
Pgp-sub 0.001
HIA 0.746
CACO-2 -5.489
MDCK 0.00000603
BBB 0.001
PPB 0.977978
VDSS 0.347
FU 0.0294634
CYP1A2-inh 0.678
CYP1A2-sub 0.119
CYP2c19-inh 0.775
CYP2c19-sub 0.041
CYP2c9-inh 0.828
CYP2c9-sub 0.965
CYP2d6-inh 0.171
CYP2d6-sub 0.323
CYP3a4-inh 0.454
CYP3a4-sub 0.108
CL 4.421
T12 0.371
hERG 0.038
Ames 0.699
ROA 0.888
SkinSen 0.932
Carcinogencity 0.088
EI 0.884
Respiratory 0.026
NR-Aromatase 0.949
Antiviral Yes
Prediction 0.773899