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Details of : Amino-N-Butyric Acid
Canonical Smiles : Ccc(C(=O)O)Ns(=O)(=O)C1=Cc=Cc2=C1C=Cc=C2N(C)C.C1Ccncc1
Inchi Key : Ohjsadpahlbzeh-Uhfffaoysa-N
IUPAC : 2-[[5-(Dimethylamino)Naphthalen-1-Yl]Sulfonylamino]Butanoic Acid;Piperidine
Pubchem ID : 71308360
Smiles : CCC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 336.11
Volume : 328.024
Density : 1.025
nHA : 6
nHD : 2
nRot : 6
nRing : 2
Max Ring : 10
nHet: 7
fChar : 0
nRig : 14
Flexibility : 0.429
Stereo Centers : 1
TPSA : 86.71
logS : -3.179
logP: 1.753
logD7.4 : 1.448
ABSORPTION
Caco-2 Permeability : -5.583
MDCK Permeability : 0.0000351661
Pgp-inhibitor : 0
Pgp-substrate : 0.068
HIA : 0.007
F20% : 0.006
F30% : 0.015
DISTRIBUTION
PPB : 0.863786
VD : 0.301
BBB Penetration : 0.051
Fu : 0.0515875
METABOLISM
CYP 1A2 inhibitor : 0.149
CYP 1A2 substrate : 0.529
CYP 2C19 inhibitor : 0.041
CYP 2C19 substrate : 0.473
CYP 2C9 inhibitor : 0.22
CYP 2C9 substrate : 0.868
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.327
CYP 3A4 inhibitor : 0.02
CYP 3A4 substrate : 0.09
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MEDICINAL CHEMISTRY
QED : 0.843
SAscore : 2.601
Fsp : 0.312
MCE-18 : 32
NPscore : -0.995
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.027
H-HT : 0.484
DILI : 0.985
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.074
FDAMDD : 0.067
Skin Sensitization : 0.131
Carcinogencity : 0.168
Eye Corrosion : 0.004
Eye Irritation : 0.059
Respiratory Toxicity : 0.581
Bioconcentration Factor : 0.515
IGC50 : 3.467
LC50FM : 3.808
LC50DM : 3.889
NR-AR : 0.153
NR-AR-LBD: 0.519
NR-AhR : 0.393
NR-Aromatase : 0.255
NR-ER : 0.192
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.959
SR-ARE : 0.318
SR-ATAD5 : 0.014
SR-HSE : 0.015
SR-MMP : 0.185
SR-p53 : 0.4
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.341
t1/2 : 0.659
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