28159-98-0 N2-(tert-Butyl)-N4-cyclopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine

Introduction

CAS No. :	28159-98-0	MDL No. :	MFCD01863779
Formula :	C11H19N5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HDHLIWCXDDZUFH-UHFFFAOYSA-N
M.W :	253.37	Pubchem ID :	91590
Synonyms :		Chemical Name :	N2-(tert-Butyl)-N4-cyclopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.73
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	72.12
TPSA :	88.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.17
Log Po/w (XLOGP3) :	3.93
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0385 mg/ml ; 0.000152 mol/l
Class :	Soluble
Log S (Ali) :	-5.48
Solubility :	0.000843 mg/ml ; 0.00000333 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.7
Solubility :	0.051 mg/ml ; 0.000201 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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