3,5-Bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-4-carboxylic acid

Introduction

CAS No. :	19350-66-4	MDL No. :	MFCD00417306
Formula :	C14H19NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	USGQSNVLGQWBEC-UHFFFAOYSA-N
M.W :	297.30	Pubchem ID :	168683
Synonyms :		Chemical Name :	3,5-Bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-4-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	77.41
TPSA :	101.93 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) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	0.58
Log Po/w (MLOGP) :	0.37
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	3.78 mg/ml ; 0.0127 mol/l
Class :	Very soluble
Log S (Ali) :	-2.8
Solubility :	0.469 mg/ml ; 0.00158 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.13
Solubility :	2.2 mg/ml ; 0.0074 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.11

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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