2-Ethynylpyrimidine

Introduction

CAS No. :	37972-24-0	MDL No. :	MFCD10698134
Formula :	C6H4N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BMNUHRHTDNKJII-UHFFFAOYSA-N
M.W :	104.11	Pubchem ID :	12441297
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.97
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	-0.17
Log Po/w (WLOGP) :	0.54
Log Po/w (MLOGP) :	0.18
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.93
Solubility :	12.1 mg/ml ; 0.117 mol/l
Class :	Very soluble
Log S (Ali) :	0.08
Solubility :	126.0 mg/ml ; 1.21 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.66
Solubility :	2.26 mg/ml ; 0.0217 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

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

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