(E)-Diethyl 4-(2-(3-(tert-butoxy)-3-oxoprop-1-en-1-yl)phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-d

Introduction

CAS No. :	103890-78-4	MDL No. :	MFCD00865936
Formula :	C26H33NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GKQPCPXONLDCMU-CCEZHUSRSA-N
M.W :	455.54	Pubchem ID :	5311217
Synonyms :	GX 1048;GR-43659X;Motens;Lacimen;Lacipil;SN-305	Chemical Name :	(E)-Diethyl 4-(2-(3-(tert-butoxy)-3-oxoprop-1-en-1-yl)phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	130.77
TPSA :	90.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.16
Log Po/w (XLOGP3) :	5.2
Log Po/w (WLOGP) :	3.91
Log Po/w (MLOGP) :	2.78
Log Po/w (SILICOS-IT) :	5.05
Consensus Log Po/w :	4.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.35
Solubility :	0.00204 mg/ml ; 0.00000448 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.86
Solubility :	0.0000634 mg/ml ; 0.000000139 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.14
Solubility :	0.000328 mg/ml ; 0.000000719 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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