3-Cinnamyl 5-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Introduction

CAS No. :	132203-70-4	MDL No. :	MFCD00865853
Formula :	C27H28N2O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KJEBULYHNRNJTE-DHZHZOJOSA-N
M.W :	492.52	Pubchem ID :	5282138
Synonyms :	FRC-8653	Chemical Name :	3-Cinnamyl 5-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.26
Num. rotatable bonds :	12
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	139.64
TPSA :	119.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.08
Log Po/w (XLOGP3) :	4.11
Log Po/w (WLOGP) :	3.79
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	3.02
Consensus Log Po/w :	3.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.94
Solubility :	0.00569 mg/ml ; 0.0000115 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.33
Solubility :	0.000231 mg/ml ; 0.000000468 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.86
Solubility :	0.0000683 mg/ml ; 0.000000139 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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