3,4-Bis(benzyloxy)benzoic acid

Introduction

CAS No. :	1570-05-4	MDL No. :	MFCD01861843
Formula :	C21H18O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BYOKJLCIKSFPDU-UHFFFAOYSA-N
M.W :	334.37	Pubchem ID :	10854155
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.1
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	95.36
TPSA :	55.76 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) :	-5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	4.6
Log Po/w (WLOGP) :	4.24
Log Po/w (MLOGP) :	3.66
Log Po/w (SILICOS-IT) :	4.32
Consensus Log Po/w :	3.93

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.88
Solubility :	0.00439 mg/ml ; 0.0000131 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.5
Solubility :	0.00107 mg/ml ; 0.00000319 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.07
Solubility :	0.0000287 mg/ml ; 0.0000000859 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

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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