9-Bromo-5H-pyrido[4,3-b]indole

Introduction

CAS No. :	1015460-62-4	MDL No. :	MFCD30181901
Formula :	C11H7BrN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AQVVGJGWWRZZKM-UHFFFAOYSA-N
M.W :	247.09	Pubchem ID :	127264603
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.3
TPSA :	28.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	3.48
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	3.71
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.96
Solubility :	0.0274 mg/ml ; 0.000111 mol/l
Class :	Soluble
Log S (Ali) :	-3.28
Solubility :	0.131 mg/ml ; 0.000528 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.44
Solubility :	0.000889 mg/ml ; 0.0000036 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

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

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