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[ CAS No. 25045-36-7 ] {[proInfo.proName]}

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Chemical Structure| 25045-36-7
Chemical Structure| 25045-36-7
Structure of 25045-36-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 25045-36-7 ]

CAS No. :25045-36-7 MDL No. :MFCD00045849
Formula : C9H10O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :QEFQGRZFYWPDSU-UHFFFAOYSA-N
M.W : 166.17 Pubchem ID :520167
Synonyms :

Calculated chemistry of [ 25045-36-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.86
TPSA : 46.53 ?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) : -5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 2.56
Log Po/w (WLOGP) : 1.7
Log Po/w (MLOGP) : 1.64
Log Po/w (SILICOS-IT) : 1.68
Consensus Log Po/w : 1.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.72
Solubility : 0.316 mg/ml ; 0.0019 mol/l
Class : Soluble
Log S (Ali) : -3.18
Solubility : 0.109 mg/ml ; 0.000653 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.28
Solubility : 0.876 mg/ml ; 0.00527 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.31

Safety of [ 25045-36-7 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H302-H319 Packing Group:
GHS Pictogram:
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