Chemoinformaics analysis of (-)- 5,7-dihydroxy-2-eicosyl-chromone


Molecular Weight 458.683 nRot 19
Heavy Atom Molecular Weight 412.315 nRig 12
Exact Molecular Weight 458.34 nRing 2
Solubility: LogS -3.69 nHRing 1
Solubility: LogP 10.191 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 79 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 82.3105
nHD 2 BPOL 48.7515
QED 0.206
Synth 2.502
Natural Product Likeliness 0.889
NR-PPAR-gamma 0.979
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.017
Pgp-sub 0.001
HIA 0.005
CACO-2 -5.117
MDCK 0.0000116
BBB 0.014
PPB 0.998507
VDSS 5.928
FU 0.00981165
CYP1A2-inh 0.205
CYP1A2-sub 0.167
CYP2c19-inh 0.481
CYP2c19-sub 0.056
CYP2c9-inh 0.095
CYP2c9-sub 0.994
CYP2d6-inh 0.615
CYP2d6-sub 0.515
CYP3a4-inh 0.265
CYP3a4-sub 0.021
CL 3.888
T12 0.118
hERG 0.311
Ames 0.599
ROA 0.071
SkinSen 0.97
Carcinogencity 0.031
EI 0.971
Respiratory 0.862
NR-Aromatase 0.426
Antiviral Yes
Prediction 0.723509