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Details of : n-acetylvaline
Canonical Smiles : CC(C)C(C(=O)O)NC(=O)C
Inchi Key : IHYJTAOFMMMOPX-LURJTMIESA-N
IUPAC : (2S)-2-acetamido-3-methylbutanoic acid
Pubchem ID : 66789
Smiles : CC(C)C(C(=O)O)NC(=O)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 159.09
Volume : 161.723
Density : 0.984
nHA : 4
nHD : 2
nRot : 4
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 2
Flexibility : 2
Stereo Centers : 1
TPSA : 66.4
logS : -1.09
logP: 0.127
logD7.4 : -0.522
ABSORPTION
Caco-2 Permeability : -5.693
MDCK Permeability : 0.000243189
Pgp-inhibitor : 0.001
Pgp-substrate : 0.063
HIA : 0.018
F20% : 0.003
F30% : 0.014
DISTRIBUTION
PPB : 0.0949704
VD : 0.292
BBB Penetration : 0.962
Fu : 0.81329
METABOLISM
CYP 1A2 inhibitor : 0.009
CYP 1A2 substrate : 0.073
CYP 2C19 inhibitor : 0.033
CYP 2C19 substrate : 0.062
CYP 2C9 inhibitor : 0.012
CYP 2C9 substrate : 0.512
CYP 2D6 inhibitor : 0.031
CYP 2D6 substrate : 0.132
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.102
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MEDICINAL CHEMISTRY
QED : 0.619
SAscore : 2.244
Fsp : 0.714
MCE-18 : 4
NPscore : -0.04
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 : 0.007
H-HT : 0.191
DILI : 0.642
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.008
FDAMDD : 0.008
Skin Sensitization : 0.088
Carcinogencity : 0.022
Eye Corrosion : 0.005
Eye Irritation : 0.098
Respiratory Toxicity : 0.035
Bioconcentration Factor : 0.147
IGC50 : 2.248
LC50FM : 2.807
LC50DM : 2.534
NR-AR : 0.02
NR-AR-LBD: 0.002
NR-AhR : 0.006
NR-Aromatase : 0.003
NR-ER : 0.403
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.006
SR-ARE : 0.024
SR-ATAD5 : 0.008
SR-HSE : 0.008
SR-MMP : 0.006
SR-p53 : 0.005
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 : 2.241
t1/2 : 0.766
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