Methylcyclopropanecarboxylate

Introduction

CAS No. :	2868-37-3	MDL No. :	MFCD00001280
Formula :	C5H8O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PKAHQJNJPDVTDP-UHFFFAOYSA-N
M.W :	100.12	Pubchem ID :	76122
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	25.32
TPSA :	26.3 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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	0.57
Log Po/w (WLOGP) :	0.51
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.69
Solubility :	20.5 mg/ml ; 0.205 mol/l
Class :	Very soluble
Log S (Ali) :	-0.69
Solubility :	20.2 mg/ml ; 0.202 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.48
Solubility :	33.4 mg/ml ; 0.333 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3,6.1
Precautionary Statements:	P210-P270-P280-P302+P352+P312+P361+P364-P305+P351+P338+P337+P313-P370+P378	UN#:	1992
Hazard Statements:	H225-H302-H311-H319	Packing Group:	Ⅱ
GHS Pictogram:

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