1-Methoxy-4-(trifluoromethyl)benzene

Introduction

CAS No. :	402-52-8	MDL No. :	MFCD03094456
Formula :	C8H7F3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CFIPQRIPCRRISV-UHFFFAOYSA-N
M.W :	176.14	Pubchem ID :	600604
Synonyms :		Chemical Name :	1-Methoxy-4-(trifluoromethyl)benzene

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.94
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) :	-5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	3.87
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	2.83
Consensus Log Po/w :	2.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.118 mg/ml ; 0.000671 mol/l
Class :	Soluble
Log S (Ali) :	-3.04
Solubility :	0.159 mg/ml ; 0.000902 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.0688 mg/ml ; 0.000391 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.02

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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