Methyl 1-hydroxycyclopropanecarboxylate

Introduction

CAS No. :	33689-29-1	MDL No. :	MFCD02093884
Formula :	C5H8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KPJWVJURYXOHOO-UHFFFAOYSA-N
M.W :	116.12	Pubchem ID :	2733178
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.52
TPSA :	46.53 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) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	-0.19
Log Po/w (WLOGP) :	-0.38
Log Po/w (MLOGP) :	-0.38
Log Po/w (SILICOS-IT) :	0.43
Consensus Log Po/w :	0.18

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.31
Solubility :	57.1 mg/ml ; 0.492 mol/l
Class :	Very soluble
Log S (Ali) :	-0.33
Solubility :	54.2 mg/ml ; 0.466 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.15
Solubility :	83.0 mg/ml ; 0.714 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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