1,2,4-Triazin-3-amine

Introduction

CAS No. :	1120-99-6	MDL No. :	MFCD00006459
Formula :	C3H4N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MJIWQHRXSLOUJN-UHFFFAOYSA-N
M.W :	96.09	Pubchem ID :	70715
Synonyms :		Chemical Name :	1,2,4-Triazin-3-amine

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	24.23
TPSA :	64.69 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) :	-7.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.65
Log Po/w (XLOGP3) :	-1.07
Log Po/w (WLOGP) :	-0.54
Log Po/w (MLOGP) :	-1.21
Log Po/w (SILICOS-IT) :	0.09
Consensus Log Po/w :	-0.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.4
Solubility :	38.6 mg/ml ; 0.402 mol/l
Class :	Very soluble
Log S (Ali) :	0.2
Solubility :	153.0 mg/ml ; 1.59 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.83
Solubility :	14.1 mg/ml ; 0.146 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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