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[ CAS No. 13739-02-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13739-02-1
Chemical Structure| 13739-02-1
Structure of 13739-02-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 13739-02-1 ]

CAS No. :13739-02-1 MDL No. :MFCD00468030
Formula : C19H12O8 Boiling Point : No data available
Linear Structure Formula :C4H4O2C15H8O6 InChI Key :TYNLGDBUJLVSMA-UHFFFAOYSA-N
M.W : 368.29 Pubchem ID :26248
Synonyms :
SF 277
Chemical Name :4,5-Diacetoxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

Calculated chemistry of [ 13739-02-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.11
Num. rotatable bonds : 5
Num. H-bond acceptors : 8.0
Num. H-bond donors : 1.0
Molar Refractivity : 89.71
TPSA : 124.04 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.0
Log Po/w (XLOGP3) : 1.9
Log Po/w (WLOGP) : 2.01
Log Po/w (MLOGP) : 1.14
Log Po/w (SILICOS-IT) : 2.91
Consensus Log Po/w : 1.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.32
Solubility : 0.177 mg/ml ; 0.000479 mol/l
Class : Soluble
Log S (Ali) : -4.13
Solubility : 0.0274 mg/ml ; 0.0000745 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.72
Solubility : 0.00707 mg/ml ; 0.0000192 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.08

Safety of [ 13739-02-1 ]

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