Chemoinformaics analysis of 2-CARBOXY-D-ARABINITOL


Molecular Weight 196.155 nRot 5
Heavy Atom Molecular Weight 184.059 nRig 1
Exact Molecular Weight 196.058 nRing 0
Solubility: LogS -0.147 nHRing 0
Solubility: LogP -2.285 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 6 APOL 23.6355
nHD 6 BPOL 12.9065
QED 0.268
Synth 3.985
Natural Product Likeliness 1.605
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.026
HIA 0.85
CACO-2 -6.126
MDCK 0.0118906
BBB 0.739
PPB 0.103823
VDSS 0.325
FU 0.797862
CYP1A2-inh 0.006
CYP1A2-sub 0.035
CYP2c19-inh 0.005
CYP2c19-sub 0.052
CYP2c9-inh 0.001
CYP2c9-sub 0.072
CYP2d6-inh 0
CYP2d6-sub 0.111
CYP3a4-inh 0.007
CYP3a4-sub 0.008
CL 1.636
T12 0.794
hERG 0.082
Ames 0.028
ROA 0.005
SkinSen 0.028
Carcinogencity 0.003
EI 0.059
Respiratory 0.009
NR-Aromatase 0.004
Antiviral No
Prediction 0.879063