3-Ethynylpyridine

Introduction

CAS No. :	2510-23-8	MDL No. :	MFCD02177459
Formula :	C7H5N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CLRPXACRDTXENY-UHFFFAOYSA-N
M.W :	103.12	Pubchem ID :	186003
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.17
TPSA :	12.89 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) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	1.08
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	1.39

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	1.99 mg/ml ; 0.0193 mol/l
Class :	Very soluble
Log S (Ali) :	-0.94
Solubility :	11.8 mg/ml ; 0.114 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	0.956 mg/ml ; 0.00927 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P240-P241-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	1325
Hazard Statements:	H228-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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