Methyl 4-(((2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl)amino)-2-methoxybenzoate

Introduction

CAS No. :	205448-64-2	MDL No. :	MFCD26395147
Formula :	C16H17NO7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FLQIWMCFHBVQGR-UHFFFAOYSA-N
M.W :	335.31	Pubchem ID :	22646557
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.31
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.38
TPSA :	100.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	0.73
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.21 mg/ml ; 0.000625 mol/l
Class :	Soluble
Log S (Ali) :	-4.01
Solubility :	0.0328 mg/ml ; 0.0000977 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.79
Solubility :	0.055 mg/ml ; 0.000164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.0

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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