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[ CAS No. 17295-12-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 17295-12-4
Chemical Structure| 17295-12-4
Structure of 17295-12-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 17295-12-4 ]

CAS No. :17295-12-4 MDL No. :MFCD07368972
Formula : C13H12O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :WLJMCRWYIXLKQL-UHFFFAOYSA-N
M.W : 216.23 Pubchem ID :2769636
Synonyms :

Calculated chemistry of [ 17295-12-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.15
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.06
TPSA : 46.53 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 2.47
Log Po/w (WLOGP) : 2.72
Log Po/w (MLOGP) : 2.58
Log Po/w (SILICOS-IT) : 2.7
Consensus Log Po/w : 2.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.0
Solubility : 0.216 mg/ml ; 0.000997 mol/l
Class : Soluble
Log S (Ali) : -3.09
Solubility : 0.175 mg/ml ; 0.00081 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.99
Solubility : 0.0223 mg/ml ; 0.000103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 17295-12-4 ]

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