Benzyl 3-oxocyclobutanecarboxylate

Introduction

CAS No. :	198995-91-4	MDL No. :	MFCD11848894
Formula :	C12H12O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OPGPYIKNRCXNQY-UHFFFAOYSA-N
M.W :	204.22	Pubchem ID :	15830669
Synonyms :		Chemical Name :	Benzyl 3-oxocyclobutanecarboxylate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.81
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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	1.5
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.79
Solubility :	3.33 mg/ml ; 0.0163 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	6.02 mg/ml ; 0.0295 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.26
Solubility :	0.111 mg/ml ; 0.000545 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

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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