tert-Butyl 6-chloronicotinate

Introduction

CAS No. :	115309-57-4	MDL No. :	MFCD08277247
Formula :	C10H12ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OFRLMTIBUAXBGV-UHFFFAOYSA-N
M.W :	213.66	Pubchem ID :	11521348
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	54.99
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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	2.69
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.238 mg/ml ; 0.00111 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.161 mg/ml ; 0.000751 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.0606 mg/ml ; 0.000284 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

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

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