2-(4-(Trifluoromethyl)phenyl)-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one

Introduction

CAS No. :	284028-89-3	MDL No. :	MFCD16879017
Formula :	C14H11F3N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KLGQSVMIPOVQAX-UHFFFAOYSA-N
M.W :	312.31	Pubchem ID :	135418940
Synonyms :	NVP-XAV939	Chemical Name :	2-(4-(Trifluoromethyl)phenyl)-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.51
TPSA :	71.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	2.32
Log Po/w (WLOGP) :	4.25
Log Po/w (MLOGP) :	3.2
Log Po/w (SILICOS-IT) :	4.86
Consensus Log Po/w :	3.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.0924 mg/ml ; 0.000296 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.111 mg/ml ; 0.000354 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.89
Solubility :	0.000405 mg/ml ; 0.0000013 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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