Cyclobutane-1,1-dicarboxylic acid

Introduction

CAS No. :	5445-51-2	MDL No. :	MFCD00001325
Formula :	C6H8O4	Boiling Point :	-
Linear Structure Formula :	(CH2)3C(CO2H)2	InChI Key :	CCQPAEQGAVNNIA-UHFFFAOYSA-N
M.W :	144.13	Pubchem ID :	2568
Synonyms :

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 :	32.13
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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.33
Log Po/w (XLOGP3) :	0.37
Log Po/w (WLOGP) :	0.33
Log Po/w (MLOGP) :	-0.15
Log Po/w (SILICOS-IT) :	0.15
Consensus Log Po/w :	0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.83
Solubility :	21.1 mg/ml ; 0.146 mol/l
Class :	Very soluble
Log S (Ali) :	-1.5
Solubility :	4.54 mg/ml ; 0.0315 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.3
Solubility :	286.0 mg/ml ; 1.99 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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