3-Ethyl 5-methyl 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicar

Introduction

CAS No. :	88150-47-4	MDL No. :	MFCD02259457
Formula :	C24H29ClN2O9	Boiling Point :	-
Linear Structure Formula :	C20H25ClN2O5·C4H4O4	InChI Key :	TZNOWAJJWCGILX-BTJKTKAUSA-N
M.W :	524.95	Pubchem ID :	6435922
Synonyms :	Amvaz;UK-48340 maleate	Chemical Name :	3-Ethyl 5-methyl 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate maleate

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	12
Num. H-bond acceptors :	10.0
Num. H-bond donors :	4.0
Molar Refractivity :	133.34
TPSA :	174.48 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.69
Log Po/w (XLOGP3) :	0.28
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	0.48
Log Po/w (SILICOS-IT) :	3.21
Consensus Log Po/w :	1.85

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	1.31 mg/ml ; 0.0025 mol/l
Class :	Soluble
Log S (Ali) :	-3.51
Solubility :	0.164 mg/ml ; 0.000312 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.62
Solubility :	0.00127 mg/ml ; 0.00000241 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.85

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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