N2,N4-Diethyl-6-methoxy-1,3,5-triazine-2,4-diamine

Introduction

CAS No. :	673-04-1	MDL No. :	MFCD01311011
Formula :	C8H15N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HKAMKLBXTLTVCN-UHFFFAOYSA-N
M.W :	197.24	Pubchem ID :	12654
Synonyms :		Chemical Name :	N2,N4-Diethyl-6-methoxy-1,3,5-triazine-2,4-diamine

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.54
TPSA :	71.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	0.36
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	0.38
Consensus Log Po/w :	1.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.25 mg/ml ; 0.00636 mol/l
Class :	Soluble
Log S (Ali) :	-2.95
Solubility :	0.221 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.157 mg/ml ; 0.000794 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.88

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

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