4-Bromo-4,4-dimethyltriphenylamine

Introduction

CAS No. :	58047-42-0	MDL No. :	MFCD03093258
Formula :	C20H18BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YMNJJMJHTXGFOR-UHFFFAOYSA-N
M.W :	352.27	Pubchem ID :	11142701
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.1
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	98.76
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.11
Log Po/w (XLOGP3) :	6.58
Log Po/w (WLOGP) :	6.54
Log Po/w (MLOGP) :	5.96
Log Po/w (SILICOS-IT) :	5.41
Consensus Log Po/w :	5.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.58
Solubility :	0.0000933 mg/ml ; 0.000000265 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.45
Solubility :	0.000126 mg/ml ; 0.000000357 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.35
Solubility :	0.00000156 mg/ml ; 0.0000000044 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.25

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H413	Packing Group:	N/A
GHS Pictogram:

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