Chemoinformaics analysis of (2r,3r,5s,6r)-2,6-Bis(hydroxymethyl)piperidine-3,4,5-triol


Molecular Weight 193.199 nRot 2
Heavy Atom Molecular Weight 178.079 nRig 6
Exact Molecular Weight 193.095 nRing 1
Solubility: LogS 0.043 nHRing 1
Solubility: LogP -2.496 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 1
No. of Carbon atom 7 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 6 APOL 26.8019
nHD 6 BPOL 15.6181
QED 0.27
Synth 4.115
Natural Product Likeliness 1.836
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.335
HIA 0.914
CACO-2 -5.266
MDCK 0.000532417
BBB 0.212
PPB 0.135026
VDSS 0.367
FU 0.829968
CYP1A2-inh 0.017
CYP1A2-sub 0.039
CYP2c19-inh 0.012
CYP2c19-sub 0.15
CYP2c9-inh 0.001
CYP2c9-sub 0.135
CYP2d6-inh 0.001
CYP2d6-sub 0.127
CYP3a4-inh 0.003
CYP3a4-sub 0.01
CL 1.71
T12 0.766
hERG 0.047
Ames 0.048
ROA 0.001
SkinSen 0.211
Carcinogencity 0.014
EI 0.127
Respiratory 0.076
NR-Aromatase 0.004
Antiviral No
Prediction 0.901489