1-Hydroxy-1-cyclopropanecarboxylic acid

Introduction

CAS No. :	17994-25-1	MDL No. :	MFCD00010797
Formula :	C4H6O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GQXURJDNDYACGE-UHFFFAOYSA-N
M.W :	102.09	Pubchem ID :	2733160
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	22.2
TPSA :	57.53 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) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.59
Log Po/w (XLOGP3) :	-0.52
Log Po/w (WLOGP) :	-0.47
Log Po/w (MLOGP) :	-0.79
Log Po/w (SILICOS-IT) :	0.01
Consensus Log Po/w :	-0.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.08
Solubility :	85.0 mg/ml ; 0.833 mol/l
Class :	Very soluble
Log S (Ali) :	-0.22
Solubility :	61.6 mg/ml ; 0.603 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.58
Solubility :	386.0 mg/ml ; 3.78 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-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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