(S)-Benzyl (5-oxotetrahydrofuran-3-yl)carbamate

Introduction

CAS No. :	87219-29-2	MDL No. :	MFCD00216569
Formula :	C12H13NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BNIBNUOPVTZWRT-JTQLQIEISA-N
M.W :	235.24	Pubchem ID :	697922
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.09
TPSA :	64.63 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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	1.1
Log Po/w (WLOGP) :	1.08
Log Po/w (MLOGP) :	1.04
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	2.81 mg/ml ; 0.0119 mol/l
Class :	Very soluble
Log S (Ali) :	-2.05
Solubility :	2.1 mg/ml ; 0.00891 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.06
Solubility :	0.206 mg/ml ; 0.000875 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.83

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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