20010-99-5 Pyrazin-2-ylmethanamine

Introduction

CAS No. :	20010-99-5	MDL No. :	MFCD00673149
Formula :	C5H7N3	Boiling Point :	No data available
Linear Structure Formula :	C4H3N2CH2NH2	InChI Key :	HQIBSDCOMQYSPF-UHFFFAOYSA-N
M.W :	109.13	Pubchem ID :	266781
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	29.71
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) :	-7.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.85
Log Po/w (XLOGP3) :	-1.3
Log Po/w (WLOGP) :	-0.22
Log Po/w (MLOGP) :	-1.39
Log Po/w (SILICOS-IT) :	0.55
Consensus Log Po/w :	-0.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.19
Solubility :	71.0 mg/ml ; 0.651 mol/l
Class :	Very soluble
Log S (Ali) :	0.71
Solubility :	560.0 mg/ml ; 5.13 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.63
Solubility :	2.53 mg/ml ; 0.0232 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310-P321-P330-P405-P501	UN#:	2810
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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