3-Ethyl-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine

Introduction

CAS No. :	1699717-32-2	MDL No. :	N/A
Formula :	C18H22F3N3O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NTYVAKNEYLJAPT-UHFFFAOYSA-N
M.W :	433.45	Pubchem ID :	118016229
Synonyms :		Chemical Name :	3-Ethyl-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.61
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	107.73
TPSA :	112.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.24
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	2.98
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	3.5
Consensus Log Po/w :	2.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.06
Solubility :	0.0381 mg/ml ; 0.000088 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.71
Solubility :	0.00843 mg/ml ; 0.0000195 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.174 mg/ml ; 0.000402 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.09

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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