1-Bromocyclopropanecarboxylic acid

Introduction

CAS No. :	89544-84-3	MDL No. :	MFCD12922644
Formula :	C4H5BrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LGHSAVSEBATWBX-UHFFFAOYSA-N
M.W :	164.99	Pubchem ID :	12867480
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.91
TPSA :	37.3 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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	0.97

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	6.83 mg/ml ; 0.0414 mol/l
Class :	Very soluble
Log S (Ali) :	-1.3
Solubility :	8.28 mg/ml ; 0.0502 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.92
Solubility :	20.0 mg/ml ; 0.121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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