Diethyl 2-(2-bromo-4-nitrophenyl)-2-methylmalonate

Introduction

CAS No. :	945244-26-8	MDL No. :	MFCD28902467
Formula :	C14H16BrNO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KMTCLWUMAULDAN-UHFFFAOYSA-N
M.W :	374.18	Pubchem ID :	59206132
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	84.03
TPSA :	98.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.92
Log Po/w (XLOGP3) :	3.45
Log Po/w (WLOGP) :	2.74
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0368 mg/ml ; 0.0000983 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.2
Solubility :	0.00237 mg/ml ; 0.00000634 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.97
Solubility :	0.04 mg/ml ; 0.000107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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