Methyl 3-methoxy-4-((4-methoxybenzyl)oxy)benzoate

Introduction

CAS No. :	1354549-24-8	MDL No. :	MFCD28369484
Formula :	C17H18O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FVNDZPMVGRXZQX-UHFFFAOYSA-N
M.W :	302.32	Pubchem ID :	86583051
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	81.68
TPSA :	53.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.42
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	2.92
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	3.41
Consensus Log Po/w :	3.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.66
Solubility :	0.0662 mg/ml ; 0.000219 mol/l
Class :	Soluble
Log S (Ali) :	-3.98
Solubility :	0.0313 mg/ml ; 0.000104 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.38
Solubility :	0.00126 mg/ml ; 0.00000417 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.42

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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