(S)-5-(4-Hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((5-methyl-3-(trifluoromet

Introduction

CAS No. :	1448671-31-5	MDL No. :	MFCD28963899
Formula :	C21H24F3N5O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PRNXOFBDXNTIFG-FQEVSTJZSA-N
M.W :	515.51	Pubchem ID :	10369242
Synonyms :		Chemical Name :	(S)-5-(4-Hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.52
Num. rotatable bonds :	6
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	125.65
TPSA :	150.69 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.14
Log Po/w (XLOGP3) :	2.04
Log Po/w (WLOGP) :	2.89
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	4.04
Consensus Log Po/w :	2.88

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.22
Solubility :	0.031 mg/ml ; 0.0000601 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.83
Solubility :	0.00758 mg/ml ; 0.0000147 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.47
Solubility :	0.0176 mg/ml ; 0.0000342 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.72

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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