4-(5,6,7,8-Tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile

Introduction

CAS No. :	102676-47-1	MDL No. :	MFCD02313480
Formula :	C14H13N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	223.27	Pubchem ID :	-
Synonyms :	CGS 16949A free base;(Rac)-FAD286;CGS16949A	Chemical Name :	4-(5,6,7,8-Tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.16
TPSA :	41.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	2.68
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	2.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.228 mg/ml ; 0.00102 mol/l
Class :	Soluble
Log S (Ali) :	-2.66
Solubility :	0.493 mg/ml ; 0.00221 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0282 mg/ml ; 0.000126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.78

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P281-P301+P310	UN#:	2811
Hazard Statements:	H301-H361	Packing Group:	Ⅲ
GHS Pictogram:

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