5-Isopropyl 3-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Introduction

CAS No. :	75530-68-6	MDL No. :	MFCD00867065
Formula :	C19H19N3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FAIIFDPAEUKBEP-UHFFFAOYSA-N
M.W :	385.37	Pubchem ID :	4494
Synonyms :	FR34235;FK235;Nilvadipine, Escor, Nivadil, FR-34235, FK-235;SKF 102362;(±)-Nilvadipine;CL 287,389	Chemical Name :	5-Isopropyl 3-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.32
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	103.89
TPSA :	134.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	2.87
Log Po/w (WLOGP) :	2.08
Log Po/w (MLOGP) :	0.45
Log Po/w (SILICOS-IT) :	0.68
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.73
Solubility :	0.0711 mg/ml ; 0.000185 mol/l
Class :	Soluble
Log S (Ali) :	-5.35
Solubility :	0.00173 mg/ml ; 0.00000448 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.92
Solubility :	0.046 mg/ml ; 0.000119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.1

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

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