(1-(4-(Naphthalen-2-yl)pyrimidin-2-yl)piperidin-4-yl)methanamine

Introduction

CAS No. :	1123231-07-1	MDL No. :	MFCD20527803
Formula :	C20H22N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QHLITPHIARVDJI-UHFFFAOYSA-N
M.W :	318.42	Pubchem ID :	25199517
Synonyms :	BML-WN110;Dkk1 Inhibitor;WAY-262611 dihydrochloride WAY 262611 dihydrochloride;WAY 262611 dihydrochloride;WAY262611 2HCl;Dickkopf-1 Inhibitor	Chemical Name :	(1-(4-(Naphthalen-2-yl)pyrimidin-2-yl)piperidin-4-yl)methanamine

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	101.94
TPSA :	55.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.96
Log Po/w (XLOGP3) :	3.38
Log Po/w (WLOGP) :	3.09
Log Po/w (MLOGP) :	2.62
Log Po/w (SILICOS-IT) :	3.2
Consensus Log Po/w :	3.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.24
Solubility :	0.0184 mg/ml ; 0.0000577 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.21
Solubility :	0.0194 mg/ml ; 0.000061 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.37
Solubility :	0.000137 mg/ml ; 0.000000432 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.96

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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