4-(2-Bromoethyl)tetrahydropyran

Introduction

CAS No. :	4677-20-7	MDL No. :	MFCD09800414
Formula :	C7H13BrO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WPDAWFCZGSQOPZ-UHFFFAOYSA-N
M.W :	193.08	Pubchem ID :	22637012
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.6
TPSA :	9.23 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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	1.99
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	2.24

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	1.44 mg/ml ; 0.00746 mol/l
Class :	Soluble
Log S (Ali) :	-1.76
Solubility :	3.37 mg/ml ; 0.0175 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.44
Solubility :	0.696 mg/ml ; 0.00361 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	1760
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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