Canonical Smiles : Cc(C(=O)O)N
Inchi Key : Qnaybmklocpygj-Reohclbhsa-N
IUPAC : (2S)-2-Aminopropanoic Acid
Pubchem ID : 5950
Smiles : CC(N)C(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 89.05
Volume : 86.385
Density : 1.031
nHA : 3
nHD : 3
nRot : 1
nRing : 0
Max Ring : 0
nHet: 3
fChar : 0
nRig : 1
Flexibility : 1
Stereo Centers : 1
TPSA : 63.32
logS : 0.535
logP: -2.805
logD7.4 : -1.117
ABSORPTION
Caco-2 Permeability : -5.821
MDCK Permeability : 0.00714052
Pgp-inhibitor : 0.001
Pgp-substrate : 0.102
HIA : 0.007
F20% : 0.002
F30% : 0.001
DISTRIBUTION
PPB : 0.072631
VD : 0.461
BBB Penetration : 0.723
Fu : 0.897974
METABOLISM
CYP 1A2 inhibitor : 0.012
CYP 1A2 substrate : 0.055
CYP 2C19 inhibitor : 0.044
CYP 2C19 substrate : 0.06
CYP 2C9 inhibitor : 0.009
CYP 2C9 substrate : 0.214
CYP 2D6 inhibitor : 0.042
CYP 2D6 substrate : 0.201
CYP 3A4 inhibitor : 0.012
CYP 3A4 substrate : 0.045
|
|
MEDICINAL CHEMISTRY
QED : 0.451
SAscore : 2.32
Fsp : 0.667
MCE-18 : 2
NPscore : 0.384
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 : 0.017
H-HT : 0.062
DILI : 0.021
AMES Toxicity : 0.025
Rat Oral Acute Toxicity : 0.093
FDAMDD : 0.009
Skin Sensitization : 0.254
Carcinogencity : 0.041
Eye Corrosion : 0.205
Eye Irritation : 0.271
Respiratory Toxicity : 0.373
Bioconcentration Factor : 0.182
IGC50 : 2.284
LC50FM : 2.895
LC50DM : 3.218
NR-AR : 0.114
NR-AR-LBD: 0.003
NR-AhR : 0.008
NR-Aromatase : 0.003
NR-ER : 0.113
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.004
SR-ARE : 0.018
SR-ATAD5 : 0.008
SR-HSE : 0.006
SR-MMP : 0.005
SR-p53 : 0.005
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 : 6.458
t1/2 : 0.66
|