6-Bromo-2,3,4,9-tetrahydro-1H-carbazole

Introduction

CAS No. :	21865-50-9	MDL No. :	MFCD00094989
Formula :	C12H12BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SGYJGCFMAGWFCF-UHFFFAOYSA-N
M.W :	250.13	Pubchem ID :	268877
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.43
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	3.97
Log Po/w (WLOGP) :	3.81
Log Po/w (MLOGP) :	3.44
Log Po/w (SILICOS-IT) :	4.59
Consensus Log Po/w :	3.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.37
Solubility :	0.0107 mg/ml ; 0.0000429 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.0
Solubility :	0.0249 mg/ml ; 0.0000994 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.25
Solubility :	0.00141 mg/ml ; 0.00000564 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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