2-((S)-Dec-1-yn-5-yloxy)tetrahydro-2H-pyran

Introduction

CAS No. :	223734-62-1	MDL No. :	MFCD29037441
Formula :	C15H26O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RXFVLXNCIATBOG-GICMACPYSA-N
M.W :	238.37	Pubchem ID :	11149121
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.87
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.44
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.76
Log Po/w (XLOGP3) :	4.27
Log Po/w (WLOGP) :	3.97
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	4.27
Consensus Log Po/w :	3.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.0789 mg/ml ; 0.000331 mol/l
Class :	Soluble
Log S (Ali) :	-4.37
Solubility :	0.0102 mg/ml ; 0.0000427 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.47
Solubility :	0.0802 mg/ml ; 0.000337 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.56

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

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