(3-Chloro-4-fluorophenyl)(4-fluoro-4-((((5-methylpyrimidin-2-yl)methyl)amino)methyl)piperidin-1-yl)m

Introduction

CAS No. :	635323-95-4	MDL No. :	MFCD28502284
Formula :	C19H21ClF2N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WAAXKNFGOFTGLP-UHFFFAOYSA-N
M.W :	394.85	Pubchem ID :	11741361
Synonyms :	NLX-101	Chemical Name :	(3-Chloro-4-fluorophenyl)(4-fluoro-4-((((5-methylpyrimidin-2-yl)methyl)amino)methyl)piperidin-1-yl)methanone

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.42
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	103.08
TPSA :	58.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.17
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	3.62
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	4.37
Consensus Log Po/w :	3.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.84
Solubility :	0.0571 mg/ml ; 0.000145 mol/l
Class :	Soluble
Log S (Ali) :	-3.44
Solubility :	0.144 mg/ml ; 0.000364 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.18
Solubility :	0.000026 mg/ml ; 0.0000000659 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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