4-Bromotetrahydropyran

Introduction

CAS No. :	25637-16-5	MDL No. :	MFCD07371501
Formula :	C5H9BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IVBVKTPDEWDNRW-UHFFFAOYSA-N
M.W :	165.03	Pubchem ID :	13349654
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.99
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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	1.39
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	3.01 mg/ml ; 0.0182 mol/l
Class :	Very soluble
Log S (Ali) :	-1.19
Solubility :	10.7 mg/ml ; 0.0649 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.62
Solubility :	3.95 mg/ml ; 0.0239 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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