(3,5-Bis(benzyloxy)phenyl)methanol

Introduction

CAS No. :	24131-31-5	MDL No. :	MFCD01863236
Formula :	C21H20O3	Boiling Point :	-
Linear Structure Formula :	C6H3(OH)2CH2OH(CHC6H5)2	InChI Key :	MHHXKZKHZMSINU-UHFFFAOYSA-N
M.W :	320.38	Pubchem ID :	561476
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.14
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	94.53
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) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.54
Log Po/w (XLOGP3) :	3.97
Log Po/w (WLOGP) :	3.88
Log Po/w (MLOGP) :	3.5
Log Po/w (SILICOS-IT) :	4.79
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) :	-4.42
Solubility :	0.0122 mg/ml ; 0.000038 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.48
Solubility :	0.0105 mg/ml ; 0.0000329 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.53
Solubility :	0.00000946 mg/ml ; 0.0000000295 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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