Chemoinformaics analysis of (r)-dihydro-maleimide-beta-d-glucoside


Molecular Weight 261.23 nRot 3
Heavy Atom Molecular Weight 246.11 nRig 11
Exact Molecular Weight 261.085 nRing 2
Solubility: LogS -1.076 nHRing 2
Solubility: LogP -1.768 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 8 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 10 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 33.4159
nHD 5 BPOL 19.9581
QED 0.367
Synth 4.312
Natural Product Likeliness 1.917
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.185
HIA 0.76
CACO-2 -6.091
MDCK 0.000327485
BBB 0.731
PPB 0.153781
VDSS 0.625
FU 0.735296
CYP1A2-inh 0.015
CYP1A2-sub 0.046
CYP2c19-inh 0.014
CYP2c19-sub 0.054
CYP2c9-inh 0.001
CYP2c9-sub 0.274
CYP2d6-inh 0.005
CYP2d6-sub 0.27
CYP3a4-inh 0.006
CYP3a4-sub 0.013
CL 2.094
T12 0.71
hERG 0.014
Ames 0.484
ROA 0.498
SkinSen 0.03
Carcinogencity 0.427
EI 0.024
Respiratory 0.1
NR-Aromatase 0.004
Antiviral No
Prediction 0.765133