tert-Butyl 4-oxo-3,4-dihydropyridine-1(2H)-carboxylate

Introduction

CAS No. :	325486-45-1	MDL No. :	MFCD08437478
Formula :	C10H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HUBLTIMZFCYNES-UHFFFAOYSA-N
M.W :	197.23	Pubchem ID :	22495568
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.32
TPSA :	46.61 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) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	0.73
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	0.66
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	9.34 mg/ml ; 0.0473 mol/l
Class :	Very soluble
Log S (Ali) :	-1.29
Solubility :	10.2 mg/ml ; 0.0516 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.93
Solubility :	23.2 mg/ml ; 0.118 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.13

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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