Chemoinformaics analysis of ALCOHOL-DEHYDROGENASE


Molecular Weight 118.567 nRot 0
Heavy Atom Molecular Weight 111.511 nRig 5
Exact Molecular Weight 118.03 nRing 1
Solubility: LogS 0.057 nHRing 1
Solubility: LogP 0.565 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 14 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 5
No. of Oxygen atom 0 No. of Arom Bond 5
nHA 1 APOL 15.7276
nHD 1 BPOL 8.10245
QED 0.49
Synth 3.323
Natural Product Likeliness -1.959
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.013
HIA 0.006
CACO-2 -4.267
MDCK 0.00000967
BBB 0.907
PPB 0.0669704
VDSS 0.933
FU 0.825883
CYP1A2-inh 0.358
CYP1A2-sub 0.703
CYP2c19-inh 0.263
CYP2c19-sub 0.339
CYP2c9-inh 0.038
CYP2c9-sub 0.897
CYP2d6-inh 0.039
CYP2d6-sub 0.622
CYP3a4-inh 0.038
CYP3a4-sub 0.162
CL 13.453
T12 0.853
hERG 0.044
Ames 0.007
ROA 0.249
SkinSen 0.351
Carcinogencity 0.063
EI 0.975
Respiratory 0.05
NR-Aromatase 0.006
Antiviral No
Prediction 0.939585