Chemoinformaics analysis of d-Glycero-D-manno-heptitol


Molecular Weight 212.198 nRot 6
Heavy Atom Molecular Weight 196.07 nRig 0
Exact Molecular Weight 212.09 nRing 0
Solubility: LogS 0.022 nHRing 0
Solubility: LogP -2.561 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 7 APOL 27.9727
nHD 7 BPOL 16.0513
QED 0.236
Synth 3.632
Natural Product Likeliness 1.031
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.899
HIA 0.79
CACO-2 -5.481
MDCK 0.000496327
BBB 0.314
PPB 0.144969
VDSS 0.304
FU 0.705929
CYP1A2-inh 0.023
CYP1A2-sub 0.014
CYP2c19-inh 0.007
CYP2c19-sub 0.055
CYP2c9-inh 0
CYP2c9-sub 0.094
CYP2d6-inh 0
CYP2d6-sub 0.089
CYP3a4-inh 0.003
CYP3a4-sub 0.003
CL 1.32
T12 0.762
hERG 0.181
Ames 0.049
ROA 0.001
SkinSen 0.042
Carcinogencity 0.003
EI 0.403
Respiratory 0.01
NR-Aromatase 0.004
Antiviral No
Prediction 0.855268