3-Bromo-9-methyl-9H-carbazole

Introduction

CAS No. :	91828-08-9	MDL No. :	MFCD00276495
Formula :	C13H10BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HQENVGAILUHBND-UHFFFAOYSA-N
M.W :	260.13	Pubchem ID :	2729031
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.08
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.41
TPSA :	4.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	4.03
Log Po/w (WLOGP) :	4.09
Log Po/w (MLOGP) :	3.76
Log Po/w (SILICOS-IT) :	3.67
Consensus Log Po/w :	3.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.63
Solubility :	0.00606 mg/ml ; 0.0000233 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.84
Solubility :	0.0379 mg/ml ; 0.000146 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.38
Solubility :	0.00109 mg/ml ; 0.00000421 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P312-P322-P330-P363-P501	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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