tert-Butyl 3-bromopropanoate

Introduction

CAS No. :	55666-43-8	MDL No. :	MFCD04974087
Formula :	C7H13BrO2	Boiling Point :	-
Linear Structure Formula :	H2C(CH2Br)COOC(CH3)3	InChI Key :	RMWVUWLBLWBQDS-UHFFFAOYSA-N
M.W :	209.08	Pubchem ID :	256128
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 :	44.96
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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	1.79
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	2.09 mg/ml ; 0.01 mol/l
Class :	Soluble
Log S (Ali) :	-1.96
Solubility :	2.29 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	0.745 mg/ml ; 0.00356 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	N/A
Hazard Statements:	H227-H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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