1662706-59-3 (5-Bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methanol

Introduction

CAS No. :	1662706-59-3	MDL No. :	N/A
Formula :	C8H7BrN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CHRUTNSSGTXOMI-UHFFFAOYSA-N
M.W :	227.06	Pubchem ID :	117927322
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.92
TPSA :	48.91 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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	1.67
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.785 mg/ml ; 0.00346 mol/l
Class :	Soluble
Log S (Ali) :	-1.77
Solubility :	3.84 mg/ml ; 0.0169 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.057 mg/ml ; 0.000251 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

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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