3-Ethyl 5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Introduction

CAS No. :	72509-76-3	MDL No. :	MFCD00868316
Formula :	C18H19Cl2NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RZTAMFZIAATZDJ-UHFFFAOYSA-N
M.W :	384.25	Pubchem ID :	3333
Synonyms :	H 154/82;CGH-869;Felodipine, Agon, Felo-Puren, Felobeta, Felocor, Felodipin, Felodur Felogamma, Fensel, Flodil, Modip, Munobal, Perfudal, Plendil, Renedil	Chemical Name :	3-Ethyl 5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	100.53
TPSA :	64.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.46
Log Po/w (XLOGP3) :	3.86
Log Po/w (WLOGP) :	3.58
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	4.34
Consensus Log Po/w :	3.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.44
Solubility :	0.0141 mg/ml ; 0.0000367 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.91
Solubility :	0.00468 mg/ml ; 0.0000122 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.05
Solubility :	0.000346 mg/ml ; 0.000000899 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.92

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P501	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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