2-[[(Tetrahydropyran-2-yl)oxy]methyl]benzaldehyde

Introduction

CAS No. :	99948-47-7	MDL No. :	MFCD26523290
Formula :	C13H16O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FEGNADMYWSPCJP-UHFFFAOYSA-N
M.W :	220.26	Pubchem ID :	21657056
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.89
TPSA :	35.53 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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	3.05
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	0.845 mg/ml ; 0.00384 mol/l
Class :	Soluble
Log S (Ali) :	-2.27
Solubility :	1.19 mg/ml ; 0.00538 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.0885 mg/ml ; 0.000402 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338-P304+P340-P405-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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