trans-Cyclobutane-1,3-dicarboxylic acid

Introduction

CAS No. :	7439-33-0	MDL No. :	MFCD12402316
Formula :	C6H8O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WYHYNUWZLKTEEY-UHFFFAOYSA-N
M.W :	144.13	Pubchem ID :	137582
Synonyms :		Chemical Name :	trans-Cyclobutane-1,3-dicarboxylic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	32.39
TPSA :	74.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.64
Log Po/w (XLOGP3) :	-0.22
Log Po/w (WLOGP) :	0.18
Log Po/w (MLOGP) :	-0.15
Log Po/w (SILICOS-IT) :	-0.25
Consensus Log Po/w :	0.04

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.46
Solubility :	49.6 mg/ml ; 0.344 mol/l
Class :	Very soluble
Log S (Ali) :	-0.89
Solubility :	18.6 mg/ml ; 0.129 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.75
Solubility :	807.0 mg/ml ; 5.6 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

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

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