Diethyl 2-bromo-2-methylmalonate

Introduction

CAS No. :	29263-94-3	MDL No. :	MFCD00009125
Formula :	C8H13BrO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CSLQAXTUGPUBCW-UHFFFAOYSA-N
M.W :	253.09	Pubchem ID :	94944
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.05
TPSA :	52.6 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) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	1.45 mg/ml ; 0.00573 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.53 mg/ml ; 0.00209 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.13
Solubility :	1.85 mg/ml ; 0.00733 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.23

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

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