6-(2-(2-Methyl-1H-imidazol-1-yl)ethyl)-1,3,5-triazine-2,4-diamine

Introduction

CAS No. :	38668-46-1	MDL No. :	MFCD00047350
Formula :	C9H13N7	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DRQWQDPSMJHCCM-UHFFFAOYSA-N
M.W :	219.25	Pubchem ID :	162320
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.94
TPSA :	108.53 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) :	-7.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	-0.3
Log Po/w (WLOGP) :	-0.2
Log Po/w (MLOGP) :	-0.96
Log Po/w (SILICOS-IT) :	-0.37
Consensus Log Po/w :	-0.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	10.5 mg/ml ; 0.0477 mol/l
Class :	Very soluble
Log S (Ali) :	-1.52
Solubility :	6.64 mg/ml ; 0.0303 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.3
Solubility :	1.11 mg/ml ; 0.00506 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H302-H315-H318-H413	Packing Group:	Ⅲ
GHS Pictogram:

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