4-(Bromomethyl)tetrahydropyran

Introduction

CAS No. :	125552-89-8	MDL No. :	MFCD03788561
Formula :	C6H11BrO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LMOOYAKLEOGKJR-UHFFFAOYSA-N
M.W :	179.05	Pubchem ID :	2773286
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) :	2.15
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 :	1.93

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 :	2.16

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

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