1-(Dimethylamino)cyclopropanecarboxylic acid

Introduction

CAS No. :	119111-65-8	MDL No. :	MFCD13188523
Formula :	C6H11NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NQAIVVRCFAMKLM-UHFFFAOYSA-N
M.W :	129.16	Pubchem ID :	386199
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.55
TPSA :	40.54 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) :	-8.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	-2.08
Log Po/w (WLOGP) :	0.1
Log Po/w (MLOGP) :	0.0
Log Po/w (SILICOS-IT) :	-0.02
Consensus Log Po/w :	-0.15

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.8
Solubility :	818.0 mg/ml ; 6.33 mol/l
Class :	Highly soluble
Log S (Ali) :	1.76
Solubility :	7360.0 mg/ml ; 57.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.14
Solubility :	92.5 mg/ml ; 0.716 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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