1-Methoxy-4-methylbenzene

Introduction

CAS No. :	104-93-8	MDL No. :	MFCD00008413
Formula :	C8H10O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CHLICZRVGGXEOD-UHFFFAOYSA-N
M.W :	122.16	Pubchem ID :	7731
Synonyms :	4-Methoxytoluene	Chemical Name :	1-Methoxy-4-methylbenzene

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.9
TPSA :	9.23 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) :	-5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	2.66
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.243 mg/ml ; 0.00199 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.382 mg/ml ; 0.00312 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.167 mg/ml ; 0.00136 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3
Precautionary Statements:	P273-P280	UN#:	1993
Hazard Statements:	H225-H302-H315-H361-H412	Packing Group:	Ⅲ
GHS Pictogram:

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