2-Mercapto-6-phenylpyrimidin-4-ol

Introduction

CAS No. :	36822-11-4	MDL No. :	MFCD00059166
Formula :	C10H8N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XEKNACRTWJHOCE-UHFFFAOYSA-N
M.W :	204.25	Pubchem ID :	697057
Synonyms :	6-Phenyl-2-thiouracil	Chemical Name :	2-Mercapto-6-phenylpyrimidin-4-ol

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.74
TPSA :	84.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.14
Solubility :	0.147 mg/ml ; 0.00072 mol/l
Class :	Soluble
Log S (Ali) :	-3.75
Solubility :	0.0363 mg/ml ; 0.000178 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.71
Solubility :	0.0397 mg/ml ; 0.000195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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