tert-Butyl cyclopropanecarboxylate

Introduction

CAS No. :	87661-20-9	MDL No. :	MFCD09836696
Formula :	C8H14O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FTEAAYMAQFBUJJ-UHFFFAOYSA-N
M.W :	142.20	Pubchem ID :	13676038
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.78
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	1.68
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	1.59
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	4.43 mg/ml ; 0.0312 mol/l
Class :	Very soluble
Log S (Ali) :	-1.72
Solubility :	2.7 mg/ml ; 0.019 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	6.31 mg/ml ; 0.0444 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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