1-Bromo-7-(prop-2-yn-1-yloxy)heptane

Introduction

CAS No. :	452340-33-9	MDL No. :	MFCD27950890
Formula :	C10H17BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JKXNGBZGOIOKLW-UHFFFAOYSA-N
M.W :	233.15	Pubchem ID :	21895540
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	8
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.3
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) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.32
Log Po/w (XLOGP3) :	2.92
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	3.13
Log Po/w (SILICOS-IT) :	3.61
Consensus Log Po/w :	3.21

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.59 mg/ml ; 0.00253 mol/l
Class :	Soluble
Log S (Ali) :	-2.78
Solubility :	0.391 mg/ml ; 0.00168 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.8
Solubility :	0.0369 mg/ml ; 0.000158 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.13

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501	UN#:	2810
Hazard Statements:	H301-H311-H331-H341	Packing Group:	Ⅲ
GHS Pictogram:

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