4-(Benzyloxy)-2-hydroxybenzaldehyde

Introduction

CAS No. :	52085-14-0	MDL No. :	MFCD01075698
Formula :	C14H12O3	Boiling Point :	-
Linear Structure Formula :	C6H5CH2OC6H3(OH)CHO	InChI Key :	AMLKEDBYDOCGEG-UHFFFAOYSA-N
M.W :	228.24	Pubchem ID :	561235
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.83
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	2.63
Log Po/w (MLOGP) :	1.99
Log Po/w (SILICOS-IT) :	3.08
Consensus Log Po/w :	2.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.0838 mg/ml ; 0.000367 mol/l
Class :	Soluble
Log S (Ali) :	-3.69
Solubility :	0.0462 mg/ml ; 0.000203 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.44
Solubility :	0.00827 mg/ml ; 0.0000362 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

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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