4-(Bromomethyl)-N,N-diphenylaniline

Introduction

CAS No. :	183994-94-7	MDL No. :	MFCD20485908
Formula :	C19H16BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FLQHEBWVRVQJIK-UHFFFAOYSA-N
M.W :	338.24	Pubchem ID :	22617101
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	93.96
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.66
Log Po/w (XLOGP3) :	6.3
Log Po/w (WLOGP) :	5.9
Log Po/w (MLOGP) :	5.47
Log Po/w (SILICOS-IT) :	4.77
Consensus Log Po/w :	5.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.28
Solubility :	0.000179 mg/ml ; 0.000000529 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.16
Solubility :	0.000236 mg/ml ; 0.000000697 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.99
Solubility :	0.00000345 mg/ml ; 0.0000000102 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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