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Details of : L-Saccharopine
Canonical Smiles : C(Ccnc(Ccc(=O)O)C(=O)O)Cc(C(=O)O)N
Inchi Key : Zdgjahtzvhvlot-Yumqzzprsa-N
IUPAC : (2S)-2-[[(5S)-5-Amino-5-Carboxypentyl]Amino]Pentanedioic Acid
Pubchem ID : 160556
Smiles : NC(CCCCNC(CCC(=O)O)C(=O)O)C(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 276.13
Volume : 265.638
Density : 1.039
nHA : 8
nHD : 6
nRot : 11
nRing : 0
Max Ring : 0
nHet: 8
fChar : 0
nRig : 3
Flexibility : 3.667
Stereo Centers : 2
TPSA : 149.95
logS : -1.892
logP: -4.777
logD7.4 : -0.111
ABSORPTION
Caco-2 Permeability : -6.331
MDCK Permeability : 0.00123791
Pgp-inhibitor : 0
Pgp-substrate : 0.035
HIA : 0.931
F20% : 0.002
F30% : 0.024
DISTRIBUTION
PPB : 0.138256
VD : 0.659
BBB Penetration : 0.195
Fu : 0.814845
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.01
CYP 2C19 inhibitor : 0.027
CYP 2C19 substrate : 0.033
CYP 2C9 inhibitor : 0.008
CYP 2C9 substrate : 0.196
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.134
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.001
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MEDICINAL CHEMISTRY
QED : 0.316
SAscore : 2.865
Fsp : 0.727
MCE-18 : 5
NPscore : 0.771
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.015
H-HT : 0.037
DILI : 0.01
AMES Toxicity : 0.018
Rat Oral Acute Toxicity : 0.009
FDAMDD : 0.013
Skin Sensitization : 0.175
Carcinogencity : 0.083
Eye Corrosion : 0.003
Eye Irritation : 0.08
Respiratory Toxicity : 0.083
Bioconcentration Factor : -0.125
IGC50 : 2.519
LC50FM : 3.599
LC50DM : 3.466
NR-AR : 0.443
NR-AR-LBD: 0.023
NR-AhR : 0.015
NR-Aromatase : 0.004
NR-ER : 0.092
NR-ER-LBD : 0.116
NR-PPAR-gamma : 0.031
SR-ARE : 0.067
SR-ATAD5 : 0.008
SR-HSE : 0.006
SR-MMP : 0.013
SR-p53 : 0.024
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 : 3.27
t1/2 : 0.607
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