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[ CAS No. 578-86-9 ] {[proInfo.proName]}

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Chemical Structure| 578-86-9
Chemical Structure| 578-86-9
Structure of 578-86-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 578-86-9 ]

CAS No. :578-86-9 MDL No. :MFCD00287289
Formula : C15H12O4 Boiling Point : -
Linear Structure Formula :- InChI Key :FURUXTVZLHCCNA-AWEZNQCLSA-N
M.W : 256.25 Pubchem ID :114829
Synonyms :
4',7-Dihydroxyflavanone
Chemical Name :(S)-7-Hydroxy-2-(4-hydroxyphenyl)chroman-4-one

Calculated chemistry of [ 578-86-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.13
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 69.55
TPSA : 66.76 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.73
Log Po/w (XLOGP3) : 2.3
Log Po/w (WLOGP) : 2.48
Log Po/w (MLOGP) : 1.27
Log Po/w (SILICOS-IT) : 2.55
Consensus Log Po/w : 2.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.28
Solubility : 0.135 mg/ml ; 0.000526 mol/l
Class : Soluble
Log S (Ali) : -3.34
Solubility : 0.117 mg/ml ; 0.000457 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.0
Solubility : 0.0258 mg/ml ; 0.000101 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.95

Safety of [ 578-86-9 ]

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