Cyclopentane-1,3-dicarboxylic acid

Introduction

CAS No. :	4056-78-4	MDL No. :	MFCD01735467
Formula :	C7H10O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LNGJOYPCXLOTKL-UHFFFAOYSA-N
M.W :	158.15	Pubchem ID :	107216
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	37.19
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) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.75
Log Po/w (XLOGP3) :	0.14
Log Po/w (WLOGP) :	0.57
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.03
Consensus Log Po/w :	0.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.78
Solubility :	26.4 mg/ml ; 0.167 mol/l
Class :	Very soluble
Log S (Ali) :	-1.26
Solubility :	8.63 mg/ml ; 0.0546 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.46
Solubility :	454.0 mg/ml ; 2.87 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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