2-Amino-4,6-dimethoxy-1,3,5-triazine

Introduction

CAS No. :	16370-63-1	MDL No. :	MFCD00052765
Formula :	C5H8N4O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KVHFZZUPCXCRIX-UHFFFAOYSA-N
M.W :	156.14	Pubchem ID :	27840
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.22
TPSA :	83.15 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) :	1.74
Log Po/w (XLOGP3) :	0.24
Log Po/w (WLOGP) :	-0.52
Log Po/w (MLOGP) :	-1.46
Log Po/w (SILICOS-IT) :	-0.26
Consensus Log Po/w :	-0.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	9.17 mg/ml ; 0.0588 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	4.44 mg/ml ; 0.0284 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.16
Solubility :	10.8 mg/ml ; 0.0689 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

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

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