Chemoinformaics analysis of 1,5-Dioxo-2,3-Dihydroxyrhamnofola4(10)


Molecular Weight 328.408 nRot 1
Heavy Atom Molecular Weight 304.216 nRig 19
Exact Molecular Weight 328.167 nRing 3
Solubility: LogS -3.746 nHRing 0
Solubility: LogP 2.603 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 48 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 52.611
nHD 2 BPOL 25.813
QED 0.777
Synth 4.64
Natural Product Likeliness 1.673
NR-PPAR-gamma 0.542
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.016
Pgp-sub 0.325
HIA 0.008
CACO-2 -4.661
MDCK 0.0000124
BBB 0.638
PPB 0.893656
VDSS 2.005
FU 0.0672267
CYP1A2-inh 0.065
CYP1A2-sub 0.798
CYP2c19-inh 0.059
CYP2c19-sub 0.88
CYP2c9-inh 0.068
CYP2c9-sub 0.596
CYP2d6-inh 0.011
CYP2d6-sub 0.168
CYP3a4-inh 0.418
CYP3a4-sub 0.646
CL 1.857
T12 0.025
hERG 0.024
Ames 0.098
ROA 0.303
SkinSen 0.052
Carcinogencity 0.041
EI 0.015
Respiratory 0.735
NR-Aromatase 0.927
Antiviral No
Prediction 0.602621