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[ CAS No. 52784-31-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 52784-31-3
Chemical Structure| 52784-31-3
Structure of 52784-31-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 52784-31-3 ]

CAS No. :52784-31-3 MDL No. :MFCD04038993
Formula : C10H10O Boiling Point : No data available
Linear Structure Formula :- InChI Key :BVQSFCUGCAZOJQ-UHFFFAOYSA-N
M.W : 146.19 Pubchem ID :142963
Synonyms :

Calculated chemistry of [ 52784-31-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.91
TPSA : 17.07 ?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) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : 1.43
Log Po/w (WLOGP) : 2.13
Log Po/w (MLOGP) : 2.01
Log Po/w (SILICOS-IT) : 2.89
Consensus Log Po/w : 2.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.98
Solubility : 1.51 mg/ml ; 0.0104 mol/l
Class : Very soluble
Log S (Ali) : -1.39
Solubility : 5.91 mg/ml ; 0.0404 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.14
Solubility : 0.105 mg/ml ; 0.000721 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.05

Safety of [ 52784-31-3 ]

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