(4-Methyl-2-(methylthio)pyrimidin-5-yl)methanol

Introduction

CAS No. :	17759-40-9	MDL No. :	MFCD17677444
Formula :	C7H10N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KZDAADJPBWUPQK-UHFFFAOYSA-N
M.W :	170.23	Pubchem ID :	15063003
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.85
TPSA :	71.31 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) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	0.56
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	1.69
Consensus Log Po/w :	1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.52
Solubility :	5.14 mg/ml ; 0.0302 mol/l
Class :	Very soluble
Log S (Ali) :	-1.63
Solubility :	3.99 mg/ml ; 0.0235 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.36
Solubility :	0.74 mg/ml ; 0.00435 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

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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