2-(Methylthio)-4-phenylpyrimidine

Introduction

CAS No. :	56734-10-2	MDL No. :	MFCD00234990
Formula :	C11H10N2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LHQHZLLOGPDNGV-UHFFFAOYSA-N
M.W :	202.28	Pubchem ID :	817578
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.09
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.19
TPSA :	51.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.87
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	2.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.101 mg/ml ; 0.000497 mol/l
Class :	Soluble
Log S (Ali) :	-3.44
Solubility :	0.0741 mg/ml ; 0.000366 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.67
Solubility :	0.0043 mg/ml ; 0.0000213 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

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

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