(R)-Anthracen-9-yl(3-(morpholine-4-carbonyl)-[1,4'-bipiperidin]-1'-yl)methanone hydrochloride

Introduction

CAS No. :	591778-70-0	MDL No. :	MFCD28167776
Formula :	C30H36ClN3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DUBNXJIOBFRASV-GJFSDDNBSA-N
M.W :	522.08	Pubchem ID :	23589188
Synonyms :	CP-640186 hydrochloride	Chemical Name :	(R)-Anthracen-9-yl(3-(morpholine-4-carbonyl)-[1,4'-bipiperidin]-1'-yl)methanone hydrochloride

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.47
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	161.29
TPSA :	53.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.85
Log Po/w (WLOGP) :	3.83
Log Po/w (MLOGP) :	3.12
Log Po/w (SILICOS-IT) :	3.94
Consensus Log Po/w :	3.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.08
Solubility :	0.000432 mg/ml ; 0.000000827 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.7
Solubility :	0.00104 mg/ml ; 0.000002 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.66
Solubility :	0.000115 mg/ml ; 0.00000022 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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