3652-89-9 4-Bromo-9H-carbazole

Introduction

CAS No. :	3652-89-9	MDL No. :	MFCD18450175
Formula :	C12H8BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CBJHFGQCHKNNJY-UHFFFAOYSA-N
M.W :	246.10	Pubchem ID :	58338270
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	63.5
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) :	-4.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	4.56
Log Po/w (WLOGP) :	4.08
Log Po/w (MLOGP) :	3.5
Log Po/w (SILICOS-IT) :	4.25
Consensus Log Po/w :	3.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.93
Solubility :	0.00292 mg/ml ; 0.0000119 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.61
Solubility :	0.00598 mg/ml ; 0.0000243 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.82
Solubility :	0.000375 mg/ml ; 0.00000152 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.61

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

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