2-Bromo-9-phenyl-9H-carbazole

Introduction

CAS No. :	94994-62-4	MDL No. :	MFCD24387061
Formula :	C18H12BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SOODLDGRGXOSTA-UHFFFAOYSA-N
M.W :	322.20	Pubchem ID :	66838044
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 :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.32
Log Po/w (XLOGP3) :	5.69
Log Po/w (WLOGP) :	5.55
Log Po/w (MLOGP) :	5.01
Log Po/w (SILICOS-IT) :	4.74
Consensus Log Po/w :	4.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.06
Solubility :	0.000281 mg/ml ; 0.000000872 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.56
Solubility :	0.000889 mg/ml ; 0.00000276 mol/l
Class :	Moderately 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 :	1.95

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

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