tert-Butyl 3-(3-methylpyridin-2-yl)benzoate

Introduction

CAS No. :	1083057-12-8	MDL No. :	MFCD26383927
Formula :	C17H19NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VNFCTMXMAKNWDJ-UHFFFAOYSA-N
M.W :	269.34	Pubchem ID :	57516851
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.38
TPSA :	39.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.29
Log Po/w (XLOGP3) :	3.72
Log Po/w (WLOGP) :	4.01
Log Po/w (MLOGP) :	2.89
Log Po/w (SILICOS-IT) :	4.16
Consensus Log Po/w :	3.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.03
Solubility :	0.0249 mg/ml ; 0.0000926 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.23
Solubility :	0.0157 mg/ml ; 0.0000583 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.83
Solubility :	0.000399 mg/ml ; 0.00000148 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

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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