1945-84-2|2-Ethynylpyridine

Introduction

CAS No. :	1945-84-2	MDL No. :	MFCD00041598
Formula :	C7H5N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NHUBNHMFXQNNMV-UHFFFAOYSA-N
M.W :	103.12	Pubchem ID :	137268
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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	0.99
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	2.27 mg/ml ; 0.022 mol/l
Class :	Very soluble
Log S (Ali) :	-0.85
Solubility :	14.6 mg/ml ; 0.142 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 :	1.67

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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