Benzyl 2-(3-oxocyclobutyl)acetate

Introduction

CAS No. :	1823317-05-0	MDL No. :	MFCD23135413
Formula :	C13H14O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RUQBTZJNUJTCLL-UHFFFAOYSA-N
M.W :	218.25	Pubchem ID :	70700487
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.62
TPSA :	43.37 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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	1.26
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	1.77
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	1.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	2.54 mg/ml ; 0.0116 mol/l
Class :	Very soluble
Log S (Ali) :	-1.77
Solubility :	3.71 mg/ml ; 0.017 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.67
Solubility :	0.0467 mg/ml ; 0.000214 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

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

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