13417-49-7 5,6-Dihydro-2H-pyran-3-carbaldehyde

Introduction

CAS No. :	13417-49-7	MDL No. :	MFCD08146636
Formula :	C6H8O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RKXCKEHBMLDWET-UHFFFAOYSA-N
M.W :	112.13	Pubchem ID :	83423
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.65
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	-0.05
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	-0.04
Log Po/w (SILICOS-IT) :	1.57
Consensus Log Po/w :	0.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.44
Solubility :	40.9 mg/ml ; 0.365 mol/l
Class :	Very soluble
Log S (Ali) :	-0.05
Solubility :	99.6 mg/ml ; 0.888 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.65
Solubility :	25.2 mg/ml ; 0.225 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H319	Packing Group:
GHS Pictogram:

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