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[ CAS No. 16841-19-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 16841-19-3
Chemical Structure| 16841-19-3
Structure of 16841-19-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 16841-19-3 ]

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Product Details of [ 16841-19-3 ]

CAS No. :16841-19-3 MDL No. :MFCD00045414
Formula : C6H10O3 Boiling Point : No data available
Linear Structure Formula :C5H8(OH)COOH InChI Key :JJABOWZNFOCHMN-UHFFFAOYSA-N
M.W : 130.14 Pubchem ID :117177
Synonyms :

Calculated chemistry of [ 16841-19-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 31.81
TPSA : 57.53 ?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) : -6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.99
Log Po/w (XLOGP3) : 0.2
Log Po/w (WLOGP) : 0.38
Log Po/w (MLOGP) : 0.0
Log Po/w (SILICOS-IT) : 0.55
Consensus Log Po/w : 0.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.71
Solubility : 25.6 mg/ml ; 0.196 mol/l
Class : Very soluble
Log S (Ali) : -0.97
Solubility : 14.0 mg/ml ; 0.108 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.02
Solubility : 125.0 mg/ml ; 0.959 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 16841-19-3 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:
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