N-(5-(((5-(tert-Butyl)oxazol-2-yl)methyl)thio)thiazol-2-yl)piperidine-4-carboxamide

Introduction

CAS No. :	345627-80-7	MDL No. :	MFCD09833875
Formula :	C17H24N4O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OUSFTKFNBAZUKL-UHFFFAOYSA-N
M.W :	380.53	Pubchem ID :	3025986
Synonyms :	BMS-387032	Chemical Name :	N-(5-(((5-(tert-Butyl)oxazol-2-yl)methyl)thio)thiazol-2-yl)piperidine-4-carboxamide

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.59
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	105.8
TPSA :	133.59 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) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	2.99
Log Po/w (WLOGP) :	2.94
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	4.04
Consensus Log Po/w :	2.8

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.0461 mg/ml ; 0.000121 mol/l
Class :	Soluble
Log S (Ali) :	-5.46
Solubility :	0.00132 mg/ml ; 0.00000347 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.53
Solubility :	0.00113 mg/ml ; 0.00000298 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.96

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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