5-(Methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

Introduction

CAS No. :	74936-72-4	MDL No. :	MFCD00475478
Formula :	C16H16N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JPXPPUOCSLMCHK-UHFFFAOYSA-N
M.W :	332.31	Pubchem ID :	173322
Synonyms :		Chemical Name :	5-(Methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	90.2
TPSA :	121.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	2.19
Log Po/w (WLOGP) :	1.71
Log Po/w (MLOGP) :	0.59
Log Po/w (SILICOS-IT) :	-0.02
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.14
Solubility :	0.244 mg/ml ; 0.000733 mol/l
Class :	Soluble
Log S (Ali) :	-4.37
Solubility :	0.014 mg/ml ; 0.0000422 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.25 mg/ml ; 0.000752 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.73

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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