1H-Pyrrolo[2,3-c]pyridine-4-carbonitrile

Introduction

CAS No. :	1190319-59-5	MDL No. :	MFCD12963363
Formula :	C8H5N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YXRXDHOADGVRRL-UHFFFAOYSA-N
M.W :	143.15	Pubchem ID :	46835724
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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.03
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	-0.32
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	2.41 mg/ml ; 0.0168 mol/l
Class :	Very soluble
Log S (Ali) :	-1.38
Solubility :	5.97 mg/ml ; 0.0417 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 :	1.63

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P311	UN#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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