3-(4-Methoxyphenyl)propan-1-ol

Introduction

CAS No. :	5406-18-8	MDL No. :	MFCD00002952
Formula :	C10H14O2	Boiling Point :	-
Linear Structure Formula :	CH3OC6H4(CH2)3OH	InChI Key :	NIIDHUCLROLCBU-UHFFFAOYSA-N
M.W :	166.22	Pubchem ID :	79406
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.68
TPSA :	29.46 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	2.04

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	0.776 mg/ml ; 0.00467 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	0.66 mg/ml ; 0.00397 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.16
Solubility :	0.116 mg/ml ; 0.000698 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.05

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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