(3-Bromo-1-propyn-1-yl)cyclopropane

Introduction

CAS No. :	852526-08-0	MDL No. :	MFCD20623445
Formula :	C6H7Br	Boiling Point :	-
Linear Structure Formula :	(C3H5)CCCH2Br	InChI Key :	SZPRIMCABZIBGR-UHFFFAOYSA-N
M.W :	159.02	Pubchem ID :	67426157
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.87
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	2.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	1.03 mg/ml ; 0.00651 mol/l
Class :	Soluble
Log S (Ali) :	-1.79
Solubility :	2.56 mg/ml ; 0.0161 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.81
Solubility :	2.48 mg/ml ; 0.0156 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.83

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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