Ethyl 2-bromo-2-cyclopropylacetate

Introduction

CAS No. :	1200828-74-5	MDL No. :	MFCD18837719
Formula :	C7H11BrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BTAPHOMYBWYDEU-UHFFFAOYSA-N
M.W :	207.07	Pubchem ID :	44222804
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.8
TPSA :	26.3 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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	1.97
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	1.46 mg/ml ; 0.00706 mol/l
Class :	Soluble
Log S (Ali) :	-2.23
Solubility :	1.22 mg/ml ; 0.00588 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.87
Solubility :	2.81 mg/ml ; 0.0136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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