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Details of : L-(+)-Acetylhomoserine
Canonical Smiles : CC(=O)OCCC(C(=O)[O-])[NH3+]
Inchi Key : FCXZBWSIAGGPCB-YFKPBYRVSA-N
IUPAC : (2S)-4-acetyloxy-2-azaniumylbutanoate
Pubchem ID : 25244888
Smiles : CC(=O)OCCC(N)C(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 161.07
Volume : 153.217
Density : 1.051
nHA : 5
nHD : 3
nRot : 5
nRing : 0
Max Ring : 0
nHet: 5
fChar : 0
nRig : 2
Flexibility : 2.5
Stereo Centers : 1
TPSA : 89.62
logS : -0.776
logP: -3.075
logD7.4 : -1.206
ABSORPTION
Caco-2 Permeability : -5.872
MDCK Permeability : 0.00503726
Pgp-inhibitor : 0.002
Pgp-substrate : 0.074
HIA : 0.307
F20% : 0.005
F30% : 0.006
DISTRIBUTION
PPB : 0.121797
VD : 0.419
BBB Penetration : 0.685
Fu : 0.885143
METABOLISM
CYP 1A2 inhibitor : 0.014
CYP 1A2 substrate : 0.037
CYP 2C19 inhibitor : 0.038
CYP 2C19 substrate : 0.056
CYP 2C9 inhibitor : 0.003
CYP 2C9 substrate : 0.289
CYP 2D6 inhibitor : 0.089
CYP 2D6 substrate : 0.186
CYP 3A4 inhibitor : 0.018
CYP 3A4 substrate : 0.041
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MEDICINAL CHEMISTRY
QED : 0.535
SAscore : 2.547
Fsp : 0.667
MCE-18 : 3
NPscore : 1.485
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.022
H-HT : 0.031
DILI : 0.015
AMES Toxicity : 0.031
Rat Oral Acute Toxicity : 0.017
FDAMDD : 0.009
Skin Sensitization : 0.186
Carcinogencity : 0.059
Eye Corrosion : 0.016
Eye Irritation : 0.103
Respiratory Toxicity : 0.07
Bioconcentration Factor : 0.244
IGC50 : 2.519
LC50FM : 3.518
LC50DM : 3.268
NR-AR : 0.06
NR-AR-LBD: 0.04
NR-AhR : 0.009
NR-Aromatase : 0.004
NR-ER : 0.077
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.006
SR-ARE : 0.028
SR-ATAD5 : 0.007
SR-HSE : 0.009
SR-MMP : 0.006
SR-p53 : 0.011
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 5.708
t1/2 : 0.637
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