3-(Bromomethyl)tetrahydro-2H-pyran

Introduction

CAS No. :	116131-44-3	MDL No. :	MFCD08235012
Formula :	C6H11BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZLUWLWXZMXLDGO-UHFFFAOYSA-N
M.W :	179.05	Pubchem ID :	22617257
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.8
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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	2.43
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	2.36 mg/ml ; 0.0132 mol/l
Class :	Very soluble
Log S (Ali) :	-1.38
Solubility :	7.39 mg/ml ; 0.0412 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	1.66 mg/ml ; 0.00927 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.17

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3265
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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