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[ CAS No. 935-13-7 ] {[proInfo.proName]}

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Chemical Structure| 935-13-7
Chemical Structure| 935-13-7
Structure of 935-13-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 935-13-7 ]

CAS No. :935-13-7 MDL No. :MFCD00005346
Formula : C7H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :XLTJXJJMUFDQEZ-UHFFFAOYSA-N
M.W : 140.14 Pubchem ID :70286
Synonyms :

Calculated chemistry of [ 935-13-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.29
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.06
TPSA : 50.44 Ų

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) : -6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.3
Log Po/w (XLOGP3) : 0.69
Log Po/w (WLOGP) : 1.3
Log Po/w (MLOGP) : 0.1
Log Po/w (SILICOS-IT) : 1.27
Consensus Log Po/w : 0.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.32
Solubility : 6.78 mg/ml ; 0.0484 mol/l
Class : Very soluble
Log S (Ali) : -1.33
Solubility : 6.61 mg/ml ; 0.0472 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.77
Solubility : 2.4 mg/ml ; 0.0171 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 935-13-7 ]

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