Benzyl 3-oxopropylcarbamate

Introduction

CAS No. :	65564-05-8	MDL No. :	MFCD05664298
Formula :	C11H13NO3	Boiling Point :	-
Linear Structure Formula :	C7H7CO2NHC2H4CHO	InChI Key :	PQMOZOQTXKMYSK-UHFFFAOYSA-N
M.W :	207.23	Pubchem ID :	10398106
Synonyms :		Chemical Name :	Benzyl 3-oxopropylcarbamate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.31
TPSA :	55.4 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) :	1.93
Log Po/w (XLOGP3) :	0.87
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	1.69
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	6.45 mg/ml ; 0.0311 mol/l
Class :	Very soluble
Log S (Ali) :	-1.62
Solubility :	5.0 mg/ml ; 0.0241 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.31
Solubility :	0.102 mg/ml ; 0.000493 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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