4-Bromo-3-methoxybenzotrifluoride

Introduction

CAS No. :	402-07-3	MDL No. :	MFCD04115974
Formula :	C8H6BrF3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FQLLPTWRKUGXEN-UHFFFAOYSA-N
M.W :	255.03	Pubchem ID :	4991145
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	45.64
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	3.47
Log Po/w (WLOGP) :	4.63
Log Po/w (MLOGP) :	3.59
Log Po/w (SILICOS-IT) :	3.52
Consensus Log Po/w :	3.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0389 mg/ml ; 0.000152 mol/l
Class :	Soluble
Log S (Ali) :	-3.35
Solubility :	0.115 mg/ml ; 0.000451 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.27
Solubility :	0.0138 mg/ml ; 0.000054 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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