tert-Butyl Bicyclo[2.2.1]-5-heptene-2-carboxylate

Introduction

CAS No. :	154970-45-3	MDL No. :	MFCD18083704
Formula :	C12H18O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BZBMBZJUNPMEBD-UHFFFAOYSA-N
M.W :	194.27	Pubchem ID :	15607334
Synonyms :		Chemical Name :	tert-Butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.42
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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	2.65
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.758 mg/ml ; 0.0039 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.409 mg/ml ; 0.0021 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.56
Solubility :	5.33 mg/ml ; 0.0274 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.61

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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