N-(6-(3-(tert-Butyl)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-methoxyphenyl)naphthalen-2-yl)met

Introduction

CAS No. :	1132935-63-7	MDL No. :	MFCD27923655
Formula :	C26H27N3O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NBRBXGKOEOGLOI-UHFFFAOYSA-N
M.W :	493.57	Pubchem ID :	56640146
Synonyms :	ABT-333	Chemical Name :	N-(6-(3-(tert-Butyl)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-methoxyphenyl)naphthalen-2-yl)methanesulfonamide

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.23
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	139.63
TPSA :	118.64 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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	4.25
Log Po/w (WLOGP) :	4.91
Log Po/w (MLOGP) :	2.33
Log Po/w (SILICOS-IT) :	4.2
Consensus Log Po/w :	3.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.65
Solubility :	0.00111 mg/ml ; 0.00000226 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.45
Solubility :	0.000174 mg/ml ; 0.000000352 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.88
Solubility :	0.000000648 mg/ml ; 0.0000000013 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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