3-Isobutyl 5-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Introduction

CAS No. :	63675-72-9	MDL No. :	MFCD00478055
Formula :	C20H24N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VKQFCGNPDRICFG-UHFFFAOYSA-N
M.W :	388.41	Pubchem ID :	4499
Synonyms :	BAY-k 5552;(±)-Nisoldipine;Nisoldipine, Bay K 5552, Sular, Baymycard, Nisocor, Syscor;(±)-BAY-K-5552	Chemical Name :	3-Isobutyl 5-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	108.95
TPSA :	110.45 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) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.27
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	2.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.93
Solubility :	0.0454 mg/ml ; 0.000117 mol/l
Class :	Soluble
Log S (Ali) :	-5.25
Solubility :	0.00217 mg/ml ; 0.00000558 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.63
Solubility :	0.00917 mg/ml ; 0.0000236 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.21

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

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