4-(4-Methoxyphenyl)-1-butanol

Introduction

CAS No. :	52244-70-9	MDL No. :	MFCD00002972
Formula :	C11H16O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ONIBHZIXCLTLNO-UHFFFAOYSA-N
M.W :	180.24	Pubchem ID :	97660
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.48
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	1.98
Log Po/w (WLOGP) :	2.01
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	2.72
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	1.09 mg/ml ; 0.00608 mol/l
Class :	Soluble
Log S (Ali) :	-2.22
Solubility :	1.07 mg/ml ; 0.00596 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.57
Solubility :	0.0487 mg/ml ; 0.00027 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.19

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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