1588440-99-6 3,5-Diethynylpyrazin-2-amine

Introduction

CAS No. :	1588440-99-6	MDL No. :	MFCD27923421
Formula :	C8H5N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BVDSFBQAWMBNKJ-UHFFFAOYSA-N
M.W :	143.15	Pubchem ID :	72183426
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.31
TPSA :	51.8 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) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	0.0
Log Po/w (WLOGP) :	0.19
Log Po/w (MLOGP) :	0.17
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.13
Solubility :	10.6 mg/ml ; 0.0739 mol/l
Class :	Very soluble
Log S (Ali) :	-0.64
Solubility :	32.9 mg/ml ; 0.23 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.44
Solubility :	5.26 mg/ml ; 0.0367 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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