Methyl 3,5-bis(benzyloxy)benzoate

Introduction

CAS No. :	58605-10-0	MDL No. :	MFCD02728721
Formula :	C22H20O4	Boiling Point :	-
Linear Structure Formula :	C6H3(OH)2CO2HCH2(CHC6H5)2	InChI Key :	GBQCMRLPXFXVIN-UHFFFAOYSA-N
M.W :	348.39	Pubchem ID :	2733652
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.14
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	99.68
TPSA :	44.76 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) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.95
Log Po/w (XLOGP3) :	4.71
Log Po/w (WLOGP) :	4.33
Log Po/w (MLOGP) :	3.88
Log Po/w (SILICOS-IT) :	4.86
Consensus Log Po/w :	4.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.95
Solubility :	0.00389 mg/ml ; 0.0000112 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.38
Solubility :	0.00146 mg/ml ; 0.00000418 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.76
Solubility :	0.00000605 mg/ml ; 0.0000000174 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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