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[ CAS No. 26156-51-4 ] {[proInfo.proName]}

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Chemical Structure| 26156-51-4
Chemical Structure| 26156-51-4
Structure of 26156-51-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 26156-51-4 ]

CAS No. :26156-51-4 MDL No. :MFCD08436071
Formula : C8H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :KVFSHVOCUQNUNV-UHFFFAOYSA-N
M.W : 167.16 Pubchem ID :14223465
Synonyms :

Calculated chemistry of [ 26156-51-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.01
TPSA : 48.42 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 1.22
Log Po/w (WLOGP) : 0.88
Log Po/w (MLOGP) : 0.48
Log Po/w (SILICOS-IT) : 1.19
Consensus Log Po/w : 1.13

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.82
Solubility : 2.55 mg/ml ; 0.0152 mol/l
Class : Very soluble
Log S (Ali) : -1.83
Solubility : 2.45 mg/ml ; 0.0147 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.22
Solubility : 1.0 mg/ml ; 0.00601 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 26156-51-4 ]

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