4-Methoxy-N,6-dimethyl-1,3,5-triazin-2-amine

Introduction

CAS No. :	5248-39-5	MDL No. :	MFCD00585858
Formula :	C6H10N4O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MNDSUSQBIDHEJU-UHFFFAOYSA-N
M.W :	154.17	Pubchem ID :	160779
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.59
TPSA :	59.93 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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	0.04
Log Po/w (MLOGP) :	-0.54
Log Po/w (SILICOS-IT) :	0.5
Consensus Log Po/w :	0.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	3.09 mg/ml ; 0.0201 mol/l
Class :	Very soluble
Log S (Ali) :	-1.85
Solubility :	2.19 mg/ml ; 0.0142 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.22
Solubility :	0.933 mg/ml ; 0.00605 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

Signal Word:	Warning	Class:
Precautionary Statements:	P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
GHS Pictogram:

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