3,4,5-Trihydroxybenzaldehyde

Introduction

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

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 Ų

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

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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