(2R,4R)-2-(2-Chlorophenyl)-3-(4-(3,5-dimethylisoxazol-4-yl)benzoyl)thiazolidine-4-carboxylic acid

Introduction

CAS No. :	2247372-59-2	MDL No. :	MFCD32062757
Formula :	C22H19ClN2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RZAMDGBOOPJHJQ-GHTZIAJQSA-N
M.W :	442.92	Pubchem ID :	138319694
Synonyms :		Chemical Name :	(2R,4R)-2-(2-Chlorophenyl)-3-(4-(3,5-dimethylisoxazol-4-yl)benzoyl)thiazolidine-4-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.23
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	120.04
TPSA :	108.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	4.56
Log Po/w (WLOGP) :	4.25
Log Po/w (MLOGP) :	3.24
Log Po/w (SILICOS-IT) :	4.31
Consensus Log Po/w :	3.77

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.55
Solubility :	0.00125 mg/ml ; 0.00000283 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.57
Solubility :	0.000119 mg/ml ; 0.000000269 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.68
Solubility :	0.0000917 mg/ml ; 0.000000207 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.34

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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