4-Bromo-N,N-bis(4-methoxyphenyl)aniline

Introduction

CAS No. :	194416-45-0	MDL No. :	MFCD22124385
Formula :	C20H18BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XXCDCFFPMMCPEE-UHFFFAOYSA-N
M.W :	384.27	Pubchem ID :	10596161
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.1
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	101.81
TPSA :	21.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.14
Log Po/w (XLOGP3) :	5.79
Log Po/w (WLOGP) :	5.94
Log Po/w (MLOGP) :	4.69
Log Po/w (SILICOS-IT) :	4.46
Consensus Log Po/w :	5.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.1
Solubility :	0.000309 mg/ml ; 0.000000803 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.02
Solubility :	0.000371 mg/ml ; 0.000000966 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.81
Solubility :	0.00000595 mg/ml ; 0.0000000155 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.43

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

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