5-Bromo-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-(ethyl(tetrahydro-2H-pyran-4-yl)ami

Introduction

CAS No. :	1403257-80-6	MDL No. :	MFCD28167870
Formula :	C23H30BrN3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FADJTYGNEWCCFM-UHFFFAOYSA-N
M.W :	476.41	Pubchem ID :	66576790
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.48
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	124.36
TPSA :	74.43 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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.55
Log Po/w (XLOGP3) :	3.78
Log Po/w (WLOGP) :	3.85
Log Po/w (MLOGP) :	2.93
Log Po/w (SILICOS-IT) :	5.41
Consensus Log Po/w :	3.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.01
Solubility :	0.00467 mg/ml ; 0.00000979 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.04
Solubility :	0.00438 mg/ml ; 0.00000919 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.74
Solubility :	0.00000863 mg/ml ; 0.0000000181 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.4

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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