2-(tert-Butoxy)pyridine

Introduction

CAS No. :	83766-88-5	MDL No. :	MFCD00234567
Formula :	C9H13NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IVMMIUODXRECHX-UHFFFAOYSA-N
M.W :	151.21	Pubchem ID :	14491562
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.19
TPSA :	22.12 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) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	2.32
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.467 mg/ml ; 0.00309 mol/l
Class :	Soluble
Log S (Ali) :	-2.42
Solubility :	0.571 mg/ml ; 0.00377 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.167 mg/ml ; 0.0011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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