1-Methyl-3-phenoxybenzene

Introduction

CAS No. :	3586-14-9	MDL No. :	MFCD00008531
Formula :	C13H12O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UDONPJKEOAWFGI-UHFFFAOYSA-N
M.W :	184.23	Pubchem ID :	19165
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.92
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.78
Log Po/w (XLOGP3) :	4.57
Log Po/w (WLOGP) :	3.79
Log Po/w (MLOGP) :	3.61
Log Po/w (SILICOS-IT) :	3.56
Consensus Log Po/w :	3.66

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.36
Solubility :	0.00798 mg/ml ; 0.0000433 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.49
Solubility :	0.006 mg/ml ; 0.0000326 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.04
Solubility :	0.00167 mg/ml ; 0.00000908 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.44

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

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