3-(4-(Benzyloxy)-3-methoxyphenyl)propan-1-ol

Introduction

CAS No. :	57371-44-5	MDL No. :	MFCD09926773
Formula :	C17H20O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VEJWDVSLFQNNAN-UHFFFAOYSA-N
M.W :	272.34	Pubchem ID :	14520853
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.65
TPSA :	38.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.07
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	4.04
Consensus Log Po/w :	3.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.0993 mg/ml ; 0.000365 mol/l
Class :	Soluble
Log S (Ali) :	-3.54
Solubility :	0.0787 mg/ml ; 0.000289 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.83
Solubility :	0.000407 mg/ml ; 0.00000149 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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