(R)-2-(1-(2-(2-Methoxyphenyl)-2-((tetrahydro-2H-pyran-4-yl)oxy)ethyl)-5-methyl-6-(oxazol-2-yl)-2,4-d

Introduction

CAS No. :	1434635-54-7	MDL No. :	MFCD28963986
Formula :	C28H31N3O8S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZZWWXIBKLBMSCS-FQEVSTJZSA-N
M.W :	569.63	Pubchem ID :	71528744
Synonyms :	ND-630;GS-0976;ND630. NDI-010976;NDI-010976	Chemical Name :	(R)-2-(1-(2-(2-Methoxyphenyl)-2-((tetrahydro-2H-pyran-4-yl)oxy)ethyl)-5-methyl-6-(oxazol-2-yl)-2,4-dioxo-1,4-dihydrothieno[2,3-d]pyrimidin-3(2H)-yl)-2-methylpropanoic acid

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.43
Num. rotatable bonds :	9
Num. H-bond acceptors :	9.0
Num. H-bond donors :	1.0
Molar Refractivity :	149.28
TPSA :	163.26 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.01
Log Po/w (XLOGP3) :	3.25
Log Po/w (WLOGP) :	3.63
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	4.53
Consensus Log Po/w :	3.33

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-5.2
Solubility :	0.00363 mg/ml ; 0.00000638 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.35
Solubility :	0.000253 mg/ml ; 0.000000444 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.18
Solubility :	0.000378 mg/ml ; 0.000000664 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.09

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

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