(4aR,7aS)-rel-tert-Butyl tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrole-6(3H)-carboxylate

Introduction

CAS No. :	694439-03-7	MDL No. :	MFCD28100873
Formula :	C11H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YTGMDYKVUYMIQK-DTORHVGOSA-N
M.W :	229.27	Pubchem ID :	91758939
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.46
TPSA :	48.0 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	0.64
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	0.63
Consensus Log Po/w :	0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	9.59 mg/ml ; 0.0418 mol/l
Class :	Very soluble
Log S (Ali) :	-1.08
Solubility :	19.2 mg/ml ; 0.0836 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.8
Solubility :	36.0 mg/ml ; 0.157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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