(R)-N-(4-(4-methoxyphenyl)thiazol-2-yl)-1-tosylpiperidine-2-carboxamide

Introduction

CAS No. :	1401242-74-7	MDL No. :	MFCD28133374
Formula :	C23H25N3O4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OXQNLLVUVDAEHC-OAQYLSRUSA-N
M.W :	471.59	Pubchem ID :	53347902
Synonyms :	CID-53347902	Chemical Name :	(R)-N-(4-(4-methoxyphenyl)thiazol-2-yl)-1-tosylpiperidine-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.3
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	129.86
TPSA :	125.22 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.35
Log Po/w (XLOGP3) :	4.22
Log Po/w (WLOGP) :	4.82
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	3.79
Consensus Log Po/w :	3.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.35
Solubility :	0.00209 mg/ml ; 0.00000443 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.56
Solubility :	0.00013 mg/ml ; 0.000000275 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.12
Solubility :	0.0000362 mg/ml ; 0.0000000767 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
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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