4,4'-Dibromotriphenylamine

Introduction

CAS No. :	81090-53-1	MDL No. :	MFCD00060104
Formula :	C18H13Br2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KIGVOJUDEQXKII-UHFFFAOYSA-N
M.W :	403.11	Pubchem ID :	13594707
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	96.53
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) :	-3.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.98
Log Po/w (XLOGP3) :	7.12
Log Po/w (WLOGP) :	6.68
Log Po/w (MLOGP) :	6.12
Log Po/w (SILICOS-IT) :	5.06
Consensus Log Po/w :	5.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.26
Solubility :	0.0000221 mg/ml ; 0.0000000548 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.01
Solubility :	0.0000396 mg/ml ; 0.0000000983 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.39
Solubility :	0.00000164 mg/ml ; 0.0000000041 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.31

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

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