(3R,7aR)-3-(tert-butyl)-1-hydroxy-7a-vinyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one

Introduction

CAS No. :	1214741-21-5	MDL No. :	MFCD20040525
Formula :	C12H19NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DAGVYBNUTMALEB-MAZPRZIYSA-N
M.W :	225.28	Pubchem ID :	77174618
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.13
TPSA :	49.77 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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	1.16
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	2.76 mg/ml ; 0.0123 mol/l
Class :	Very soluble
Log S (Ali) :	-1.92
Solubility :	2.68 mg/ml ; 0.0119 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.12
Solubility :	17.0 mg/ml ; 0.0753 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.89

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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