4-Ethynylpyridine hydrochloride

Introduction

CAS No. :	352530-29-1	MDL No. :	MFCD03093912
Formula :	C7H6ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KFBZWZGIZHLUBX-UHFFFAOYSA-N
M.W :	139.58	Pubchem ID :	16216931
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	39.14
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) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.561 mg/ml ; 0.00402 mol/l
Class :	Soluble
Log S (Ali) :	-1.79
Solubility :	2.25 mg/ml ; 0.0161 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	1.29 mg/ml ; 0.00927 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.39

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P370+P378-P403+P233-P501	UN#:	1325
Hazard Statements:	H315-H319-H335-H228	Packing Group:	Ⅲ
GHS Pictogram:

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