6-(4-(1-Cyclohexyl-1H-tetrazol-5-yl)butoxy)-3,4-dihydroquinolin-2(1H)-one

Introduction

CAS No. :	73963-72-1	MDL No. :
Formula :	C20H27N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RRGUKTPIGVIEKM-UHFFFAOYSA-N
M.W :	369.46	Pubchem ID :	2754
Synonyms :	OPC 13013;OPC 21;Cilostazolum;Cilostazole;Pletal;Pletaal	Chemical Name :	6-(4-(1-Cyclohexyl-1H-tetrazol-5-yl)butoxy)-3,4-dihydroquinolin-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.6
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	106.5
TPSA :	81.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.32
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	2.89
Log Po/w (MLOGP) :	3.04
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	3.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.0441 mg/ml ; 0.000119 mol/l
Class :	Soluble
Log S (Ali) :	-4.49
Solubility :	0.012 mg/ml ; 0.0000325 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.7
Solubility :	0.000746 mg/ml ; 0.00000202 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.16

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅱ
GHS Pictogram:

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