2,7-Bis(4-bromophenyl)-9-hexyl-9H-carbazole

Introduction

CAS No. :	1884420-79-4	MDL No. :	MFCD30063274
Formula :	C30H27Br2N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TUJYKJYJTQPXJH-UHFFFAOYSA-N
M.W :	561.35	Pubchem ID :	121225992
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	25
Fraction Csp3 :	0.2
Num. rotatable bonds :	7
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	151.01
TPSA :	4.93 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.56
Log Po/w (XLOGP3) :	10.24
Log Po/w (WLOGP) :	10.23
Log Po/w (MLOGP) :	7.54
Log Po/w (SILICOS-IT) :	9.4
Consensus Log Po/w :	8.6

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-9.87
Solubility :	0.0000000757 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.28
Solubility :	0.0000000294 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-13.03
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.83

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

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