Chemoinformaics analysis of BETA-GALACTOSIDASE


Molecular Weight 567.61 nRot 7
Heavy Atom Molecular Weight 533.338 nRig 32
Exact Molecular Weight 567.227 nRing 6
Solubility: LogS -3.981 nHRing 3
Solubility: LogP 2.962 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 75 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 41 No. of Aromatic Carbocycles 3
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 1
No. of Carbon atom 31 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 18
No. of Oxygen atom 8 No. of Arom Bond 18
nHA 9 APOL 82.514
nHD 4 BPOL 43.876
QED 0.341
Synth 4.999
Natural Product Likeliness 0.777
NR-PPAR-gamma 0.651
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.063
Pgp-sub 0.967
HIA 0.042
CACO-2 -5.531
MDCK 0.0000212
BBB 0.143
PPB 0.95687
VDSS 0.874
FU 0.0229015
CYP1A2-inh 0.022
CYP1A2-sub 0.115
CYP2c19-inh 0.062
CYP2c19-sub 0.767
CYP2c9-inh 0.046
CYP2c9-sub 0.317
CYP2d6-inh 0.269
CYP2d6-sub 0.454
CYP3a4-inh 0.149
CYP3a4-sub 0.907
CL 2.223
T12 0.206
hERG 0.12
Ames 0.865
ROA 0.829
SkinSen 0.389
Carcinogencity 0.932
EI 0.008
Respiratory 0.982
NR-Aromatase 0.931
Antiviral Yes
Prediction 0.846426