2-Amino-4-methoxy-6-methyl-1,3,5-triazine

Introduction

CAS No. :	1668-54-8	MDL No. :	MFCD00052764
Formula :	C5H8N4O	Boiling Point :	-
Linear Structure Formula :	C3N3OHNH2CH3CH2	InChI Key :	NXFQWRWXEYTOTK-UHFFFAOYSA-N
M.W :	140.14	Pubchem ID :	15466
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.69
TPSA :	73.92 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) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	1.13
Log Po/w (WLOGP) :	-0.22
Log Po/w (MLOGP) :	-1.32
Log Po/w (SILICOS-IT) :	0.17
Consensus Log Po/w :	0.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	2.23 mg/ml ; 0.0159 mol/l
Class :	Very soluble
Log S (Ali) :	-2.28
Solubility :	0.742 mg/ml ; 0.0053 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.41
Solubility :	5.46 mg/ml ; 0.039 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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