4-Bromo-N-(4-bromophenyl)-N-(4-(sec-butyl)phenyl)aniline

Introduction

CAS No. :	287976-94-7	MDL No. :	MFCD16038730
Formula :	C22H21Br2N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	APCOQCLKCAFINS-UHFFFAOYSA-N
M.W :	459.22	Pubchem ID :	21982722
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.18
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	115.91
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.83
Log Po/w (XLOGP3) :	8.06
Log Po/w (WLOGP) :	8.19
Log Po/w (MLOGP) :	6.97
Log Po/w (SILICOS-IT) :	6.54
Consensus Log Po/w :	6.92

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.97
Solubility :	0.00000495 mg/ml ; 0.0000000108 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.98
Solubility :	0.00000477 mg/ml ; 0.0000000104 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.56
Solubility :	0.000000125 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.86

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H317-H319-H335	Packing Group:
GHS Pictogram:

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