1-(4'-Bromo-[1,1'-biphenyl]-3-yl)naphthalene

Introduction

CAS No. :	1268954-77-3	MDL No. :	MFCD27920909
Formula :	C22H15Br	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AITBCZBEWHFDDB-UHFFFAOYSA-N
M.W :	359.26	Pubchem ID :	68099517
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	102.52
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.66
Log Po/w (XLOGP3) :	7.12
Log Po/w (WLOGP) :	6.94
Log Po/w (MLOGP) :	6.47
Log Po/w (SILICOS-IT) :	6.8
Consensus Log Po/w :	6.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.13
Solubility :	0.0000267 mg/ml ; 0.0000000743 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.94
Solubility :	0.0000413 mg/ml ; 0.000000115 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.91
Solubility :	0.000000044 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.18

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

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