3,4-Bis(benzyloxy)phenol

Introduction

CAS No. :	27688-86-4	MDL No. :	MFCD27952000
Formula :	C20H18O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QZYWERULTIYXBW-UHFFFAOYSA-N
M.W :	306.36	Pubchem ID :	561348
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.1
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	90.42
TPSA :	38.69 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) :	-4.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.99
Log Po/w (XLOGP3) :	4.5
Log Po/w (WLOGP) :	4.25
Log Po/w (MLOGP) :	3.55
Log Po/w (SILICOS-IT) :	4.41
Consensus Log Po/w :	3.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.76
Solubility :	0.00535 mg/ml ; 0.0000175 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.03
Solubility :	0.00284 mg/ml ; 0.00000926 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.13
Solubility :	0.0000226 mg/ml ; 0.0000000736 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

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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