6-Methyl-2,4-pyrimidinediamine

Introduction

CAS No. :	1791-73-7	MDL No. :	MFCD00127861
Formula :	C5H8N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HERHQNVDSHUKAK-UHFFFAOYSA-N
M.W :	124.14	Pubchem ID :	229743
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.81
TPSA :	77.82 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) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	-0.09
Log Po/w (WLOGP) :	-0.03
Log Po/w (MLOGP) :	-0.49
Log Po/w (SILICOS-IT) :	-0.05
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) :	-1.05
Solubility :	11.2 mg/ml ; 0.0899 mol/l
Class :	Very soluble
Log S (Ali) :	-1.09
Solubility :	10.0 mg/ml ; 0.0809 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.28
Solubility :	6.55 mg/ml ; 0.0527 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

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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