2-(Phenoxymethyl)benzaldehyde

Introduction

CAS No. :	168551-49-3	MDL No. :	MFCD08690310
Formula :	C14H12O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XVWHVOIBWUNRKQ-UHFFFAOYSA-N
M.W :	212.24	Pubchem ID :	18525893
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.81
TPSA :	26.3 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) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	2.85
Log Po/w (WLOGP) :	2.93
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	3.57
Consensus Log Po/w :	2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.121 mg/ml ; 0.000572 mol/l
Class :	Soluble
Log S (Ali) :	-3.06
Solubility :	0.184 mg/ml ; 0.000869 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.01
Solubility :	0.00205 mg/ml ; 0.00000966 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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