1-(5-Bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylmethanamine

Introduction

CAS No. :	183208-54-0	MDL No. :	MFCD13193319
Formula :	C10H12BrN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HIPZAOGAROQWFZ-UHFFFAOYSA-N
M.W :	254.13	Pubchem ID :	57595596
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.27
TPSA :	31.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	2.54
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) :	-2.92
Solubility :	0.307 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (Ali) :	-2.13
Solubility :	1.88 mg/ml ; 0.0074 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.28
Solubility :	0.0132 mg/ml ; 0.0000521 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.85

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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