N-Methyl-1-(2-(methylthio)pyrimidin-4-yl)methanamine hydrochloride

Introduction

CAS No. :	2044706-59-2	MDL No. :	MFCD30536235
Formula :	C7H12ClN3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ASRCCOHTOGOUOW-UHFFFAOYSA-N
M.W :	205.71	Pubchem ID :	123134780
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.29
TPSA :	63.11 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.25
Log Po/w (WLOGP) :	1.57
Log Po/w (MLOGP) :	0.34
Log Po/w (SILICOS-IT) :	1.39
Consensus Log Po/w :	0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.73 mg/ml ; 0.00842 mol/l
Class :	Soluble
Log S (Ali) :	-2.17
Solubility :	1.38 mg/ml ; 0.0067 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.211 mg/ml ; 0.00103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

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

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