1214741-20-4|(3R,7AR)-3-(tert-butyl)-7a-vinyldihydropyrrolo[1,2-c]oxazole-1,5(3H,6H)-dione

Introduction

CAS No. :	1214741-20-4	MDL No. :	MFCD20040514
Formula :	C12H17NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BTUAJNQTKSSATQ-SKDRFNHKSA-N
M.W :	223.27	Pubchem ID :	77174617
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.17
TPSA :	46.61 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) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	2.04
Log Po/w (WLOGP) :	1.08
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	0.936 mg/ml ; 0.00419 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.503 mg/ml ; 0.00225 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.82
Solubility :	3.4 mg/ml ; 0.0152 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.62

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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