Chemoinformaics analysis of 3-Deoxy-D-Arabino-Hexono-1,4-Lactone


Molecular Weight 162.141 nRot 2
Heavy Atom Molecular Weight 152.061 nRig 6
Exact Molecular Weight 162.053 nRing 1
Solubility: LogS -0.098 nHRing 1
Solubility: LogP -1.663 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 1
No. of Carbon atom 6 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 20.6979
nHD 3 BPOL 12.6361
QED 0.438
Synth 4.277
Natural Product Likeliness 2.123
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.046
HIA 0.107
CACO-2 -5.194
MDCK 0.00173991
BBB 0.453
PPB 0.115324
VDSS 0.956
FU 0.845945
CYP1A2-inh 0.009
CYP1A2-sub 0.085
CYP2c19-inh 0.019
CYP2c19-sub 0.353
CYP2c9-inh 0.002
CYP2c9-sub 0.168
CYP2d6-inh 0.003
CYP2d6-sub 0.154
CYP3a4-inh 0.004
CYP3a4-sub 0.033
CL 1.982
T12 0.864
hERG 0.019
Ames 0.089
ROA 0.18
SkinSen 0.125
Carcinogencity 0.035
EI 0.415
Respiratory 0.044
NR-Aromatase 0.008
Antiviral No
Prediction 0.931455