Methyl 3-(benzyloxy)-5-hydroxybenzoate

Introduction

CAS No. :	54915-31-0	MDL No. :	MFCD06655985
Formula :	C15H14O4	Boiling Point :	-
Linear Structure Formula :	CO2CH3C6H3OHC7H7O	InChI Key :	DDPIXQLSJXBHGF-UHFFFAOYSA-N
M.W :	258.27	Pubchem ID :	7472028
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.72
TPSA :	55.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	2.88
Log Po/w (WLOGP) :	2.61
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	2.82
Consensus Log Po/w :	2.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.104 mg/ml ; 0.000405 mol/l
Class :	Soluble
Log S (Ali) :	-3.71
Solubility :	0.0503 mg/ml ; 0.000195 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.57
Solubility :	0.00703 mg/ml ; 0.0000272 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.23

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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