1214741-19-1|(3R,7aR)-3-(tert-Butyl)-1,5-dioxohexahydropyrrolo[1,2-c]oxazole-7a-carbaldehyde

Introduction

CAS No. :	1214741-19-1	MDL No. :	MFCD20488025
Formula :	C11H15NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PBHXYYXEZQXDLB-LDYMZIIASA-N
M.W :	225.24	Pubchem ID :	77174616
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.04
TPSA :	63.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	0.09
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	4.59 mg/ml ; 0.0204 mol/l
Class :	Very soluble
Log S (Ali) :	-1.85
Solubility :	3.16 mg/ml ; 0.014 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.32
Solubility :	10.8 mg/ml ; 0.048 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.33

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

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