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

Introduction

CAS No. :	1196151-62-8	MDL No. :	MFCD12963980
Formula :	C8H5N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XURZLRKJXZOAGB-UHFFFAOYSA-N
M.W :	143.15	Pubchem ID :	66734275
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.81
TPSA :	52.47 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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.0
Log Po/w (XLOGP3) :	0.79
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	-0.05
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	1.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	2.11 mg/ml ; 0.0148 mol/l
Class :	Very soluble
Log S (Ali) :	-1.47
Solubility :	4.82 mg/ml ; 0.0337 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.153 mg/ml ; 0.00107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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