542-02-9 6-Methyl-1,3,5-triazine-2,4-diamine

Introduction

CAS No. :	542-02-9	MDL No. :	MFCD00023192
Formula :	C4H7N5	Boiling Point :	No data available
Linear Structure Formula :	CH3C3N3(NH2)2	InChI Key :	NJYZCEFQAIUHSD-UHFFFAOYSA-N
M.W :	125.13	Pubchem ID :	10949
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	33.6
TPSA :	90.71 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) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.93
Log Po/w (XLOGP3) :	-0.02
Log Po/w (WLOGP) :	-0.64
Log Po/w (MLOGP) :	-1.32
Log Po/w (SILICOS-IT) :	-0.41
Consensus Log Po/w :	-0.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.1
Solubility :	10.0 mg/ml ; 0.0801 mol/l
Class :	Very soluble
Log S (Ali) :	-1.44
Solubility :	4.59 mg/ml ; 0.0367 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.91
Solubility :	15.5 mg/ml ; 0.124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

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

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