1H-Pyrrolo[2,3-b]pyridine-3-carboxylicacid

Introduction

CAS No. :	156270-06-3	MDL No. :	MFCD07778360
Formula :	C8H6N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KYBIRFFGAIFLPM-UHFFFAOYSA-N
M.W :	162.15	Pubchem ID :	10154191
Synonyms :		Chemical Name :	1H-Pyrrolo[2,3-b]pyridine-3-carboxylicacid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.05
TPSA :	65.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	1.26
Log Po/w (MLOGP) :	0.58
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	0.98

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	2.22 mg/ml ; 0.0137 mol/l
Class :	Very soluble
Log S (Ali) :	-1.81
Solubility :	2.52 mg/ml ; 0.0155 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	0.863 mg/ml ; 0.00532 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.24

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

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