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[ CAS No. 626-51-7 ] {[proInfo.proName]}

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Chemical Structure| 626-51-7
Chemical Structure| 626-51-7
Structure of 626-51-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 626-51-7 ]

CAS No. :626-51-7 MDL No. :MFCD00002727
Formula : C6H10O4 Boiling Point : No data available
Linear Structure Formula :CH3CH(CH2COOH)2 InChI Key :XJMMNTGIMDZPMU-UHFFFAOYSA-N
M.W : 146.14 Pubchem ID :12284
Synonyms :

Calculated chemistry of [ 626-51-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 34.5
TPSA : 74.6 Ų

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) : -7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.7
Log Po/w (XLOGP3) : 0.12
Log Po/w (WLOGP) : 0.57
Log Po/w (MLOGP) : 0.25
Log Po/w (SILICOS-IT) : -0.09
Consensus Log Po/w : 0.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.56
Solubility : 40.5 mg/ml ; 0.277 mol/l
Class : Very soluble
Log S (Ali) : -1.24
Solubility : 8.36 mg/ml ; 0.0572 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.15
Solubility : 206.0 mg/ml ; 1.41 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 626-51-7 ]

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