Chemoinformaics analysis of D-Erythro-L-Gluco-Nonulose


Molecular Weight 270.234 nRot 4
Heavy Atom Molecular Weight 252.09 nRig 6
Exact Molecular Weight 270.095 nRing 1
Solubility: LogS -0.004 nHRing 1
Solubility: LogP -2.98 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 9 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 34.2503
nHD 8 BPOL 19.7937
QED 0.249
Synth 4.496
Natural Product Likeliness 2.105
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.613
HIA 0.976
CACO-2 -5.775
MDCK 0.00113017
BBB 0.476
PPB 0.132389
VDSS 0.305
FU 0.70243
CYP1A2-inh 0.004
CYP1A2-sub 0.022
CYP2c19-inh 0.003
CYP2c19-sub 0.053
CYP2c9-inh 0
CYP2c9-sub 0.075
CYP2d6-inh 0
CYP2d6-sub 0.095
CYP3a4-inh 0.002
CYP3a4-sub 0.003
CL 1.469
T12 0.683
hERG 0.109
Ames 0.048
ROA 0.007
SkinSen 0.019
Carcinogencity 0.004
EI 0.008
Respiratory 0.013
NR-Aromatase 0.005
Antiviral No
Prediction 0.739474