2,7-Dibromo-9H-carbazole

Introduction

CAS No. :	136630-39-2	MDL No. :	MFCD09033507
Formula :	C12H7Br2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QPTWWBLGJZWRAV-UHFFFAOYSA-N
M.W :	325.00	Pubchem ID :	11151503
Synonyms :		Chemical Name :	2,7-Dibromo-9H-carbazole

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.2
TPSA :	15.79 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) :	-4.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	4.77
Log Po/w (WLOGP) :	4.85
Log Po/w (MLOGP) :	4.16
Log Po/w (SILICOS-IT) :	4.88
Consensus Log Po/w :	4.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.5
Solubility :	0.00102 mg/ml ; 0.00000315 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.83
Solubility :	0.00478 mg/ml ; 0.0000147 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.64
Solubility :	0.0000746 mg/ml ; 0.00000023 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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