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[ CAS No. 13677-79-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13677-79-7
Chemical Structure| 13677-79-7
Structure of 13677-79-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 13677-79-7 ]

CAS No. :13677-79-7 MDL No. :
Formula : C7H6O4 Boiling Point : -
Linear Structure Formula :- InChI Key :RGZHEOWNTDJLAQ-UHFFFAOYSA-N
M.W : 154.12 Pubchem ID :83651
Synonyms :
Chemical Name :3,4,5-Trihydroxybenzaldehyde

Calculated chemistry of [ 13677-79-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 37.9
TPSA : 77.76 ?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 : Yes
Log Kp (skin permeation) : -6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.36
Log Po/w (XLOGP3) : 0.64
Log Po/w (WLOGP) : 0.62
Log Po/w (MLOGP) : -0.41
Log Po/w (SILICOS-IT) : 0.55
Consensus Log Po/w : 0.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.54
Solubility : 4.48 mg/ml ; 0.0291 mol/l
Class : Very soluble
Log S (Ali) : -1.85
Solubility : 2.19 mg/ml ; 0.0142 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.6
Solubility : 38.3 mg/ml ; 0.248 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.01

Safety of [ 13677-79-7 ]

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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