Chemoinformaics analysis of L-(+)-Acetylhomoserine


Molecular Weight 161.157 nRot 4
Heavy Atom Molecular Weight 150.069 nRig 2
Exact Molecular Weight 161.069 nRing 0
Solubility: LogS -0.776 nHRing 0
Solubility: LogP -3.075 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 21.6627
nHD 1 BPOL 14.2353
QED 0.535
Synth 2.547
Natural Product Likeliness 1.485
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.074
HIA 0.307
CACO-2 -5.872
MDCK 0.00503726
BBB 0.685
PPB 0.121797
VDSS 0.419
FU 0.885143
CYP1A2-inh 0.014
CYP1A2-sub 0.037
CYP2c19-inh 0.038
CYP2c19-sub 0.056
CYP2c9-inh 0.003
CYP2c9-sub 0.289
CYP2d6-inh 0.089
CYP2d6-sub 0.186
CYP3a4-inh 0.018
CYP3a4-sub 0.041
CL 5.708
T12 0.637
hERG 0.022
Ames 0.031
ROA 0.017
SkinSen 0.186
Carcinogencity 0.059
EI 0.103
Respiratory 0.07
NR-Aromatase 0.004
Antiviral No
Prediction 0.927616