4-Bromo-N-(4-bromophenyl)-N-(4-methoxyphenyl)aniline

Introduction

CAS No. :	100308-69-8	MDL No. :	MFCD31699798
Formula :	C19H15Br2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZOISYEZQRCIVDZ-UHFFFAOYSA-N
M.W :	433.14	Pubchem ID :	21311049
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	103.02
TPSA :	12.47 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.24
Log Po/w (XLOGP3) :	6.98
Log Po/w (WLOGP) :	6.69
Log Po/w (MLOGP) :	5.68
Log Po/w (SILICOS-IT) :	5.08
Consensus Log Po/w :	5.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.24
Solubility :	0.000025 mg/ml ; 0.0000000578 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.06
Solubility :	0.0000381 mg/ml ; 0.0000000879 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.49
Solubility :	0.0000014 mg/ml ; 0.0000000032 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.29

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

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