2-Bromo-N-(2-(2-chlorobenzoyl)-4-nitrophenyl)acetamide

Introduction

CAS No. :	52130-87-7	MDL No. :	MFCD18970068
Formula :	C15H10BrClN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XSTMFEOLMKEEMU-UHFFFAOYSA-N
M.W :	397.61	Pubchem ID :	104089
Synonyms :		Chemical Name :	2-Bromo-N-(2-(2-chlorobenzoyl)-4-nitrophenyl)acetamide

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	92.33
TPSA :	91.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	4.24
Log Po/w (WLOGP) :	3.62
Log Po/w (MLOGP) :	2.17
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.97
Solubility :	0.0043 mg/ml ; 0.0000108 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.88
Solubility :	0.000521 mg/ml ; 0.00000131 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.04
Solubility :	0.000363 mg/ml ; 0.000000912 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.66

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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