(4R,12AS)-N-(2,4-difluorobenzyl)-7-methoxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',

Introduction

CAS No. :	1335210-35-9	MDL No. :	MFCD29059073
Formula :	C21H21F2N3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MOSMLVZNRGURDI-BZNIZROVSA-N
M.W :	433.41	Pubchem ID :	53469002
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	108.95
TPSA :	89.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	2.22
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	2.39
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0568 mg/ml ; 0.000131 mol/l
Class :	Soluble
Log S (Ali) :	-3.74
Solubility :	0.0785 mg/ml ; 0.000181 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.16
Solubility :	0.00301 mg/ml ; 0.00000693 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.32

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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