1-tert-Butyl 4-ethyl 3-hydroxy-5,6-dihydropyridine-1,4(2H)-dicarboxylate

Introduction

CAS No. :	206111-40-2	MDL No. :	MFCD24468294
Formula :	C13H21NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FPSLWSBYFHBAKB-UHFFFAOYSA-N
M.W :	271.31	Pubchem ID :	58582393
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.69
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.4
TPSA :	76.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	0.94
Consensus Log Po/w :	1.54

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.83 mg/ml ; 0.00673 mol/l
Class :	Soluble
Log S (Ali) :	-2.87
Solubility :	0.365 mg/ml ; 0.00135 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.38
Solubility :	11.3 mg/ml ; 0.0416 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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