Tetrahydropyran-4-carbaldehyde

Introduction

CAS No. :	50675-18-8	MDL No. :	MFCD03425264
Formula :	C6H10O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CXLGNJCMPWUZKM-UHFFFAOYSA-N
M.W :	114.14	Pubchem ID :	9964078
Synonyms :		Chemical Name :	Tetrahydropyran-4-carbaldehyde

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.13
TPSA :	26.3 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) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	0.03
Log Po/w (WLOGP) :	0.61
Log Po/w (MLOGP) :	0.07
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	0.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.5
Solubility :	36.0 mg/ml ; 0.316 mol/l
Class :	Very soluble
Log S (Ali) :	-0.13
Solubility :	83.7 mg/ml ; 0.733 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.67
Solubility :	24.5 mg/ml ; 0.214 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

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

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