Chemoinformaics analysis of 4-o-beta-d-mannopyranosyl-d-mannopyranose


Molecular Weight 198.306 nRot 2
Heavy Atom Molecular Weight 176.13 nRig 7
Exact Molecular Weight 198.162 nRing 1
Solubility: LogS -3.805 nHRing 0
Solubility: LogP 3.564 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 36.3134
nHD 0 BPOL 24.6746
QED 0.637
Synth 3.141
Natural Product Likeliness 1.542
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.441
MDCK 0.0000224
BBB 0.81
PPB 0.872709
VDSS 1.037
FU 0.102984
CYP1A2-inh 0.117
CYP1A2-sub 0.121
CYP2c19-inh 0.028
CYP2c19-sub 0.919
CYP2c9-inh 0.139
CYP2c9-sub 0.718
CYP2d6-inh 0.006
CYP2d6-sub 0.15
CYP3a4-inh 0.13
CYP3a4-sub 0.395
CL 6.67
T12 0.318
hERG 0.012
Ames 0.023
ROA 0.015
SkinSen 0.697
Carcinogencity 0.193
EI 0.893
Respiratory 0.078
NR-Aromatase 0.002
Antiviral Yes
Prediction 0.644033