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[ CAS No. 865760-13-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 865760-13-0
Chemical Structure| 865760-13-0
Chemical Structure| 865760-13-0
Structure of 865760-13-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 865760-13-0 ]

CAS No. :865760-13-0 MDL No. :MFCD12406314
Formula : C10H8O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OZSFNSCLJFRYPC-UHFFFAOYSA-N
M.W : 160.17 Pubchem ID :45122652
Synonyms :

Calculated chemistry of [ 865760-13-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.41
TPSA : 30.21 Ų

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) : -5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 2.01
Log Po/w (WLOGP) : 2.64
Log Po/w (MLOGP) : 1.18
Log Po/w (SILICOS-IT) : 2.72
Consensus Log Po/w : 2.1

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.59
Solubility : 0.413 mg/ml ; 0.00258 mol/l
Class : Soluble
Log S (Ali) : -2.27
Solubility : 0.857 mg/ml ; 0.00535 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.61
Solubility : 0.0392 mg/ml ; 0.000245 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 865760-13-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:
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