113020-21-6|1-(Methoxycarbonyl)cyclopropanecarboxylic acid

Introduction

CAS No. :	113020-21-6	MDL No. :	MFCD06800496
Formula :	C6H8O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IZYOHLOUZVEIOS-UHFFFAOYSA-N
M.W :	144.13	Pubchem ID :	13861823
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.64
TPSA :	63.6 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) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	0.16
Log Po/w (WLOGP) :	-0.04
Log Po/w (MLOGP) :	-0.15
Log Po/w (SILICOS-IT) :	0.34
Consensus Log Po/w :	0.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.64
Solubility :	33.3 mg/ml ; 0.231 mol/l
Class :	Very soluble
Log S (Ali) :	-1.05
Solubility :	12.8 mg/ml ; 0.0885 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.12
Solubility :	108.0 mg/ml ; 0.75 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P270-P264-P271-P280-P312-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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