78600-33-6 3-Bromo-N,N-diphenylaniline

Introduction

CAS No. :	78600-33-6	MDL No. :	MFCD06798123
Formula :	C18H14BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YDXLVFKTOSKBKT-UHFFFAOYSA-N
M.W :	324.21	Pubchem ID :	16217851
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
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 :	88.83
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.57
Log Po/w (XLOGP3) :	5.85
Log Po/w (WLOGP) :	5.92
Log Po/w (MLOGP) :	5.51
Log Po/w (SILICOS-IT) :	4.41
Consensus Log Po/w :	5.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.0
Solubility :	0.000322 mg/ml ; 0.000000992 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.69
Solubility :	0.000662 mg/ml ; 0.00000204 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.6
Solubility :	0.00000822 mg/ml ; 0.0000000254 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.6

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H317-H319-H335-H413	Packing Group:
GHS Pictogram:

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