3,4-Dibutoxycyclobut-3-ene-1,2-dione

Introduction

CAS No. :	2892-62-8	MDL No. :	MFCD00037150
Formula :	C12H18O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XBRWELTXMQSEIN-UHFFFAOYSA-N
M.W :	226.27	Pubchem ID :	65108
Synonyms :		Chemical Name :	3,4-Dibutoxycyclobut-3-ene-1,2-dione

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.78
TPSA :	52.6 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) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.97
Log Po/w (XLOGP3) :	2.43
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	2.95
Consensus Log Po/w :	2.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.28 mg/ml ; 0.00568 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.15 mg/ml ; 0.000665 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.43
Solubility :	0.0843 mg/ml ; 0.000372 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.58

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H315-H317-H319-H335	Packing Group:
GHS Pictogram:

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