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[ CAS No. 3586-14-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3586-14-9
Chemical Structure| 3586-14-9
Structure of 3586-14-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 3586-14-9 ]

CAS No. :3586-14-9 MDL No. :MFCD00008531
Formula : C13H12O Boiling Point : No data available
Linear Structure Formula :- InChI Key :UDONPJKEOAWFGI-UHFFFAOYSA-N
M.W : 184.23 Pubchem ID :19165
Synonyms :

Calculated chemistry of [ 3586-14-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.92
TPSA : 9.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.78
Log Po/w (XLOGP3) : 4.57
Log Po/w (WLOGP) : 3.79
Log Po/w (MLOGP) : 3.61
Log Po/w (SILICOS-IT) : 3.56
Consensus Log Po/w : 3.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.36
Solubility : 0.00798 mg/ml ; 0.0000433 mol/l
Class : Moderately soluble
Log S (Ali) : -4.49
Solubility : 0.006 mg/ml ; 0.0000326 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.04
Solubility : 0.00167 mg/ml ; 0.00000908 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.44

Safety of [ 3586-14-9 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:
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