934545-80-9 3-Bromo-9-(naphthalen-2-yl)-9H-carbazole

Introduction

CAS No. :	934545-80-9	MDL No. :	MFCD26127422
Formula :	C22H14BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MBGUQKKYEOAENA-UHFFFAOYSA-N
M.W :	372.26	Pubchem ID :	68358431
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	105.99
TPSA :	4.93 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) :	-3.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.69
Log Po/w (XLOGP3) :	6.94
Log Po/w (WLOGP) :	6.7
Log Po/w (MLOGP) :	5.71
Log Po/w (SILICOS-IT) :	5.73
Consensus Log Po/w :	5.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.16
Solubility :	0.0000256 mg/ml ; 0.0000000686 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.86
Solubility :	0.0000518 mg/ml ; 0.000000139 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.12
Solubility :	0.000000281 mg/ml ; 0.0000000008 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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