tert-Butyl isonicotinate

Introduction

CAS No. :	81660-73-3	MDL No. :	MFCD19600069
Formula :	C10H13NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZXAPIQZSJHLLDS-UHFFFAOYSA-N
M.W :	179.22	Pubchem ID :	21219557
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.98
TPSA :	39.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	1.85
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	1.28
Log Po/w (SILICOS-IT) :	1.89
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	0.984 mg/ml ; 0.00549 mol/l
Class :	Soluble
Log S (Ali) :	-2.29
Solubility :	0.911 mg/ml ; 0.00508 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.214 mg/ml ; 0.00119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

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

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