Canonical Smiles : Ccc(C)C(C(=O)O)Nc(=O)Ccc(C(=O)O)N
Inchi Key : Snckgjwjabdzhi-Zkwxmuahsa-N
IUPAC : (2S,3S)-2-[[(4S)-4-Amino-4-Carboxybutanoyl]Amino]-3-Methylpentanoic Acid
Pubchem ID : 22885096
Smiles : CCC(C)C(NC(=O)CCC(N)C(=O)O)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 260.14
Volume : 256.848
Density : 1.013
nHA : 7
nHD : 5
nRot : 9
nRing : 0
Max Ring : 0
nHet: 7
fChar : 0
nRig : 3
Flexibility : 3
Stereo Centers : 3
TPSA : 129.72
logS : -1.552
logP: -2.467
logD7.4 : -0.452
ABSORPTION
Caco-2 Permeability : -6.139
MDCK Permeability : 0.00381885
Pgp-inhibitor : 0
Pgp-substrate : 0.082
HIA : 0.42
F20% : 0.003
F30% : 0.002
DISTRIBUTION
PPB : 0.090875
VD : 0.371
BBB Penetration : 0.585
Fu : 0.735215
METABOLISM
CYP 1A2 inhibitor : 0.003
CYP 1A2 substrate : 0.027
CYP 2C19 inhibitor : 0.042
CYP 2C19 substrate : 0.044
CYP 2C9 inhibitor : 0.066
CYP 2C9 substrate : 0.56
CYP 2D6 inhibitor : 0.045
CYP 2D6 substrate : 0.113
CYP 3A4 inhibitor : 0.017
CYP 3A4 substrate : 0.012
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MEDICINAL CHEMISTRY
QED : 0.478
SAscore : 2.997
Fsp : 0.727
MCE-18 : 6
NPscore : 0.386
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.057
DILI : 0.017
AMES Toxicity : 0.003
Rat Oral Acute Toxicity : 0.01
FDAMDD : 0.005
Skin Sensitization : 0.09
Carcinogencity : 0.017
Eye Corrosion : 0.003
Eye Irritation : 0.041
Respiratory Toxicity : 0.054
Bioconcentration Factor : -0.041
IGC50 : 2.517
LC50FM : 3.567
LC50DM : 3.455
NR-AR : 0.775
NR-AR-LBD: 0.008
NR-AhR : 0.01
NR-Aromatase : 0.004
NR-ER : 0.411
NR-ER-LBD : 0.147
NR-PPAR-gamma : 0.016
SR-ARE : 0.069
SR-ATAD5 : 0.01
SR-HSE : 0.009
SR-MMP : 0.014
SR-p53 : 0.012
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 : 4.386
t1/2 : 0.737
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