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[ CAS No. 617-36-7 ] {[proInfo.proName]}

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Chemical Structure| 617-36-7
Chemical Structure| 617-36-7
Structure of 617-36-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 617-36-7 ]

CAS No. :617-36-7 MDL No. :MFCD00008005
Formula : C4H7NO3 Boiling Point : -
Linear Structure Formula :H2NCOCOOC2H5 InChI Key :RZMZBHSKPLVQCP-UHFFFAOYSA-N
M.W : 117.10 Pubchem ID :69238
Synonyms :

Calculated chemistry of [ 617-36-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 25.53
TPSA : 69.39 ?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) : -7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.97
Log Po/w (XLOGP3) : -0.21
Log Po/w (WLOGP) : -0.97
Log Po/w (MLOGP) : -0.95
Log Po/w (SILICOS-IT) : -0.72
Consensus Log Po/w : -0.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.24
Solubility : 68.1 mg/ml ; 0.581 mol/l
Class : Very soluble
Log S (Ali) : -0.79
Solubility : 19.0 mg/ml ; 0.162 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.1
Solubility : 148.0 mg/ml ; 1.26 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.09

Safety of [ 617-36-7 ]

Signal Word:Danger Class:9
Precautionary Statements:P260-P264-P273-P301+P312-P305+P351+P338-P314 UN#:3077
Hazard Statements:H302-H319-H372-H410 Packing Group:
GHS Pictogram:
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