4-(2-Hydroxyethoxy)benzaldehyde

Introduction

CAS No. :	22042-73-5	MDL No. :	MFCD00191450
Formula :	C9H10O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VCDGTEZSUNFOKA-UHFFFAOYSA-N
M.W :	166.17	Pubchem ID :	89178
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.29
TPSA :	46.53 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 :	No
Log Kp (skin permeation) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	0.82
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	1.7
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.49
Solubility :	5.34 mg/ml ; 0.0321 mol/l
Class :	Very soluble
Log S (Ali) :	-1.38
Solubility :	6.94 mg/ml ; 0.0418 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	0.808 mg/ml ; 0.00486 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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