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[ CAS No. 17812-32-7 ] {[proInfo.proName]}

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Chemical Structure| 17812-32-7
Chemical Structure| 17812-32-7
Structure of 17812-32-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 17812-32-7 ]

CAS No. :17812-32-7 MDL No. :MFCD00080289
Formula : C5H9NO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :SWWBMHIMADRNIK-VKHMYHEASA-N
M.W : 147.13 Pubchem ID :6994682
Synonyms :
Chemical Name :(S)-3-Amino-4-methoxy-4-oxobutanoic acid

Calculated chemistry of [ 17812-32-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 31.91
TPSA : 89.62 ?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) : -9.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.62
Log Po/w (XLOGP3) : -3.54
Log Po/w (WLOGP) : -1.04
Log Po/w (MLOGP) : -0.96
Log Po/w (SILICOS-IT) : -1.04
Consensus Log Po/w : -1.19

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.74
Solubility : 8120.0 mg/ml ; 55.2 mol/l
Class : Highly soluble
Log S (Ali) : 2.24
Solubility : 25600.0 mg/ml ; 174.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.6
Solubility : 580.0 mg/ml ; 3.94 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 17812-32-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:
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