(R,Z)-5-((2-(3-Aminopiperidin-1-yl)-[1,1'-biphenyl]-3-yl)methylene)thiazolidine-2,4-dione

Introduction

CAS No. :	1204144-28-4	MDL No. :
Formula :	C21H21N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MCUJKPPARUPFJM-UWCCDQBKSA-N
M.W :	379.48	Pubchem ID :	58423153
Synonyms :		Chemical Name :	(R,Z)-5-((2-(3-Aminopiperidin-1-yl)-[1,1'-biphenyl]-3-yl)methylene)thiazolidine-2,4-dione

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	116.72
TPSA :	100.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	3.56
Log Po/w (WLOGP) :	2.73
Log Po/w (MLOGP) :	2.38
Log Po/w (SILICOS-IT) :	3.16
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.57
Solubility :	0.0103 mg/ml ; 0.0000271 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.36
Solubility :	0.00165 mg/ml ; 0.00000436 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.79
Solubility :	0.000618 mg/ml ; 0.00000163 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.07

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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