3,5-Dichloro-N-((1-((2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl)-4-fluoropiperidin-4-yl)methyl)benz

Introduction

CAS No. :	918430-49-6	MDL No. :	MFCD11977740
Formula :	C21H29Cl2FN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DKNDOKIVCXTFHJ-UHFFFAOYSA-N
M.W :	431.37	Pubchem ID :	16005493
Synonyms :		Chemical Name :	3,5-Dichloro-N-((1-((2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl)-4-fluoropiperidin-4-yl)methyl)benzamide

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.67
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	115.74
TPSA :	41.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.27
Log Po/w (XLOGP3) :	4.42
Log Po/w (WLOGP) :	4.77
Log Po/w (MLOGP) :	3.88
Log Po/w (SILICOS-IT) :	5.26
Consensus Log Po/w :	4.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.06
Solubility :	0.00374 mg/ml ; 0.00000868 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.01
Solubility :	0.00421 mg/ml ; 0.00000975 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.99
Solubility :	0.0000446 mg/ml ; 0.000000103 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.65

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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