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Details of : Beta-Alanine
Canonical Smiles : C(Cn)C(=O)O
Inchi Key : Ucmirnveixfbks-Uhfffaoysa-N
IUPAC : 3-Aminopropanoic Acid
Pubchem ID : 239
Smiles : NCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 89.05
Volume : 86.385
Density : 1.031
nHA : 3
nHD : 3
nRot : 2
nRing : 0
Max Ring : 0
nHet: 3
fChar : 0
nRig : 1
Flexibility : 2
Stereo Centers : 0
TPSA : 63.32
logS : 0.484
logP: -2.949
logD7.4 : -1.357
ABSORPTION
Caco-2 Permeability : -6.124
MDCK Permeability : 0.00524323
Pgp-inhibitor : 0.002
Pgp-substrate : 0.004
HIA : 0.034
F20% : 0.002
F30% : 0.005
DISTRIBUTION
PPB : 0.0868244
VD : 0.582
BBB Penetration : 0.262
Fu : 0.860227
METABOLISM
CYP 1A2 inhibitor : 0.009
CYP 1A2 substrate : 0.072
CYP 2C19 inhibitor : 0.02
CYP 2C19 substrate : 0.054
CYP 2C9 inhibitor : 0.008
CYP 2C9 substrate : 0.716
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.283
CYP 3A4 inhibitor : 0.007
CYP 3A4 substrate : 0.03
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MEDICINAL CHEMISTRY
QED : 0.475
SAscore : 2.233
Fsp : 0.667
MCE-18 : 0
NPscore : 0.663
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 : 0.014
H-HT : 0.159
DILI : 0.017
AMES Toxicity : 0.239
Rat Oral Acute Toxicity : 0.082
FDAMDD : 0.03
Skin Sensitization : 0.246
Carcinogencity : 0.148
Eye Corrosion : 0.571
Eye Irritation : 0.302
Respiratory Toxicity : 0.172
Bioconcentration Factor : 0.178
IGC50 : 2.225
LC50FM : 2.615
LC50DM : 3.33
NR-AR : 0.02
NR-AR-LBD: 0.012
NR-AhR : 0.013
NR-Aromatase : 0.005
NR-ER : 0.058
NR-ER-LBD : 0.018
NR-PPAR-gamma : 0.008
SR-ARE : 0.028
SR-ATAD5 : 0.006
SR-HSE : 0.008
SR-MMP : 0.008
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 4.611
t1/2 : 0.703
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