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[ CAS No. 997-55-7 ] {[proInfo.proName]}

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Chemical Structure| 997-55-7
Chemical Structure| 997-55-7
Structure of 997-55-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 997-55-7 ]

CAS No. :997-55-7 MDL No. :MFCD00020500
Formula : C6H9NO5 Boiling Point : -
Linear Structure Formula :HOOCCH2CH(NH(COCH3))COOH InChI Key :OTCCIMWXFLJLIA-BYPYZUCNSA-N
M.W : 175.14 Pubchem ID :65065
Synonyms :
N-Acetyl-L-aspartic acid
Chemical Name :Acetyl-L-aspartic acid

Calculated chemistry of [ 997-55-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 37.5
TPSA : 103.7 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.21
Log Po/w (XLOGP3) : -1.95
Log Po/w (WLOGP) : -0.95
Log Po/w (MLOGP) : -1.09
Log Po/w (SILICOS-IT) : -1.11
Consensus Log Po/w : -0.98

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : 0.63
Solubility : 752.0 mg/ml ; 4.29 mol/l
Class : Highly soluble
Log S (Ali) : 0.29
Solubility : 345.0 mg/ml ; 1.97 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.53
Solubility : 599.0 mg/ml ; 3.42 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 997-55-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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