(R)-N-(4-(tert-Butyl)phenyl)-N-(2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl)furan-2-carboxamide

Introduction

CAS No. :	1417700-13-0	MDL No. :	MFCD32693920
Formula :	C26H31N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JXGIYKRRPGCLFV-JOCHJYFZSA-N
M.W :	433.54	Pubchem ID :	46897844
Synonyms :		Chemical Name :	(R)-N-(4-(tert-Butyl)phenyl)-N-(2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl)furan-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.35
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	126.45
TPSA :	75.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.21
Log Po/w (XLOGP3) :	4.97
Log Po/w (WLOGP) :	4.95
Log Po/w (MLOGP) :	2.38
Log Po/w (SILICOS-IT) :	4.44
Consensus Log Po/w :	4.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.46
Solubility :	0.00151 mg/ml ; 0.00000348 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.29
Solubility :	0.000221 mg/ml ; 0.00000051 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.92
Solubility :	0.00000524 mg/ml ; 0.0000000121 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.92

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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