Canonical Smiles : C(CCN)CC(C(=O)O)N
Inchi Key : KDXKERNSBIXSRK-YFKPBYRVSA-N
IUPAC : (2S)-2,6-diaminohexanoic acid
Pubchem ID : 5962
Smiles : C(CCN)CC(C(=O)O)N
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 146.11
Volume : 149.27
Density : 0.979
nHA : 4
nHD : 5
nRot : 5
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 1
Flexibility : 5
Stereo Centers : 1
TPSA : 89.34
logS : -0.519
logP: -3.603
logD7.4 : -1.5
ABSORPTION
Caco-2 Permeability : -6.156
MDCK Permeability : 0.00568377
Pgp-inhibitor : 0.013
Pgp-substrate : 0.013
HIA : 0.232
F20% : 0.003
F30% : 0.003
DISTRIBUTION
PPB : 0.0599205
VD : 0.703
BBB Penetration : 0.294
Fu : 0.939453
METABOLISM
CYP 1A2 inhibitor : 0.011
CYP 1A2 substrate : 0.045
CYP 2C19 inhibitor : 0.03
CYP 2C19 substrate : 0.058
CYP 2C9 inhibitor : 0.008
CYP 2C9 substrate : 0.118
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.288
CYP 3A4 inhibitor : 0.009
CYP 3A4 substrate : 0.036
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MEDICINAL CHEMISTRY
QED : 0.457
SAscore : 2.474
Fsp : 0.833
MCE-18 : 2
NPscore : 1.454
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 : 0.039
H-HT : 0.073
DILI : 0.008
AMES Toxicity : 0.262
Rat Oral Acute Toxicity : 0.185
FDAMDD : 0.014
Skin Sensitization : 0.527
Carcinogencity : 0.09
Eye Corrosion : 0.019
Eye Irritation : 0.088
Respiratory Toxicity : 0.377
Bioconcentration Factor : 0.212
IGC50 : 2.515
LC50FM : 2.6
LC50DM : 3.372
NR-AR : 0.401
NR-AR-LBD: 0.005
NR-AhR : 0.01
NR-Aromatase : 0.007
NR-ER : 0.061
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.006
SR-ARE : 0.03
SR-ATAD5 : 0.008
SR-HSE : 0.023
SR-MMP : 0.006
SR-p53 : 0.006
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 : 6.617
t1/2 : 0.499
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