2-Boc-2-Azabicyclo[2.2.1]hept-5-ene

Introduction

CAS No. :	188345-71-3	MDL No. :	MFCD11865216
Formula :	C11H17NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZATXHTCUZAWODK-UHFFFAOYSA-N
M.W :	195.26	Pubchem ID :	15837921
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.81
TPSA :	29.54 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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.78
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	2.13 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (Ali) :	-2.0
Solubility :	1.96 mg/ml ; 0.01 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.85
Solubility :	27.5 mg/ml ; 0.141 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.65

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P264-P270-P272-P280-P302+P352-P305+P351+P338-P310-P330-P363-P403-P501	UN#:	1760
Hazard Statements:	H302-H317-H318	Packing Group:	Ⅲ
GHS Pictogram:

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