6-Bromo-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole

Introduction

CAS No. :	1059630-12-4	MDL No. :	MFCD29923356
Formula :	C11H13BrN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LPBJHSPFSUDRSY-UHFFFAOYSA-N
M.W :	253.14	Pubchem ID :	59317962
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.26
TPSA :	24.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	2.19
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	2.42
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.198 mg/ml ; 0.000783 mol/l
Class :	Soluble
Log S (Ali) :	-2.33
Solubility :	1.19 mg/ml ; 0.00469 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.28
Solubility :	0.0134 mg/ml ; 0.0000528 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.79

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

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