Aranidipine

Introduction

CAS No. :	86780-90-7	MDL No. :	MFCD00865813
Formula :	C19H20N2O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NCUCGYYHUFIYNU-UHFFFAOYSA-N
M.W :	388.37	Pubchem ID :	2225
Synonyms :	MPC1304

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.32
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	104.34
TPSA :	127.52 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 :	No
Log Kp (skin permeation) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	0.45
Log Po/w (SILICOS-IT) :	0.88
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.304 mg/ml ; 0.000782 mol/l
Class :	Soluble
Log S (Ali) :	-4.25
Solubility :	0.0217 mg/ml ; 0.0000559 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.14
Solubility :	0.0281 mg/ml ; 0.0000724 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.06

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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