2-(3-Bromophenyl)naphthalene

Introduction

CAS No. :	667940-23-0	MDL No. :	MFCD16658911
Formula :	C16H11Br	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FWPXWVYUNHYGPE-UHFFFAOYSA-N
M.W :	283.16	Pubchem ID :	23080773
Synonyms :

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) :	-3.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.03
Log Po/w (XLOGP3) :	6.1
Log Po/w (WLOGP) :	5.27
Log Po/w (MLOGP) :	5.35
Log Po/w (SILICOS-IT) :	5.26
Consensus Log Po/w :	5.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.07
Solubility :	0.000242 mg/ml ; 0.000000853 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.88
Solubility :	0.000372 mg/ml ; 0.00000131 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 :	1.97

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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