3,4-Dihydroxybenzaldehyde

Introduction

CAS No. :	139-85-5	MDL No. :	MFCD00003370
Formula :	C7H6O3	Boiling Point :	-
Linear Structure Formula :	C6H3(CHO)(OH)2	InChI Key :	IBGBGRVKPALMCQ-UHFFFAOYSA-N
M.W :	138.12	Pubchem ID :	8768
Synonyms :	Catechaldehyde;Protocatechuic aldehyde;NSC 22961;3,4-Dihydroxybenzaldehyde;Rancinamycin IV	Chemical Name :	3,4-Dihydroxybenzaldehyde

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.88
TPSA :	57.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.79
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	0.91
Log Po/w (MLOGP) :	0.18
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	2.39 mg/ml ; 0.0173 mol/l
Class :	Very soluble
Log S (Ali) :	-1.89
Solubility :	1.78 mg/ml ; 0.0129 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.17
Solubility :	9.4 mg/ml ; 0.0681 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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