9-(4-Bromophenyl)-9H-carbazole

Introduction

CAS No. :	57102-42-8	MDL No. :	MFCD11617969
Formula :	C18H12BrN	Boiling Point :	No data available
Linear Structure Formula :	(C6H4)2NC6H4Br	InChI Key :	XSDKKRKTDZMKCH-UHFFFAOYSA-N
M.W :	322.20	Pubchem ID :	22361390
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	88.48
TPSA :	4.93 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.28
Log Po/w (XLOGP3) :	6.54
Log Po/w (WLOGP) :	5.55
Log Po/w (MLOGP) :	5.01
Log Po/w (SILICOS-IT) :	4.74
Consensus Log Po/w :	5.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.59
Solubility :	0.0000819 mg/ml ; 0.000000254 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.44
Solubility :	0.000117 mg/ml ; 0.000000362 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.48
Solubility :	0.0000107 mg/ml ; 0.0000000331 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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