N-(4-(Difluoromethoxy)phenyl)-2-((6-oxo-4-propyl-1,6-dihydropyrimidin-2-yl)thio)acetamide

Introduction

CAS No. :	502887-71-0	MDL No. :	MFCD09276885
Formula :	C16H17F2N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OLTRRVUORWPRGF-UHFFFAOYSA-N
M.W :	369.39	Pubchem ID :	135415473
Synonyms :	OUN87710	Chemical Name :	N-(4-(Difluoromethoxy)phenyl)-2-((6-oxo-4-propyl-1,6-dihydropyrimidin-2-yl)thio)acetamide

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.31
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	91.59
TPSA :	109.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	3.21
Log Po/w (WLOGP) :	3.7
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	3.85
Consensus Log Po/w :	3.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.91
Solubility :	0.0451 mg/ml ; 0.000122 mol/l
Class :	Soluble
Log S (Ali) :	-5.18
Solubility :	0.00245 mg/ml ; 0.00000662 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.08
Solubility :	0.000304 mg/ml ; 0.000000824 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.76

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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