1-(4-Bromophenyl)naphthalene

Introduction

CAS No. :	204530-94-9	MDL No. :	MFCD07369916
Formula :	C16H11Br	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YRPIGRRBBMFFBE-UHFFFAOYSA-N
M.W :	283.16	Pubchem ID :	11208338
Synonyms :		Chemical Name :	1-(4-Bromophenyl)naphthalene

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.08
TPSA :	0.0 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) :	-4.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.03
Log Po/w (XLOGP3) :	5.49
Log Po/w (WLOGP) :	5.27
Log Po/w (MLOGP) :	5.35
Log Po/w (SILICOS-IT) :	5.26
Consensus Log Po/w :	4.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.68
Solubility :	0.000585 mg/ml ; 0.00000207 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.25
Solubility :	0.0016 mg/ml ; 0.00000565 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.44
Solubility :	0.0000103 mg/ml ; 0.0000000365 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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