401-78-5|3-Bromobenzotrifluoride

Introduction

CAS No. :	401-78-5	MDL No. :	MFCD00000380
Formula :	C7H4BrF3	Boiling Point :	-
Linear Structure Formula :	C6H4(CF3)Br	InChI Key :	NNMBNYHMJRJUBC-UHFFFAOYSA-N
M.W :	225.01	Pubchem ID :	9817
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.14
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	3.66
Log Po/w (WLOGP) :	4.62
Log Po/w (MLOGP) :	4.1
Log Po/w (SILICOS-IT) :	3.51
Consensus Log Po/w :	3.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0298 mg/ml ; 0.000132 mol/l
Class :	Soluble
Log S (Ali) :	-3.35
Solubility :	0.101 mg/ml ; 0.000448 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.14
Solubility :	0.0162 mg/ml ; 0.0000719 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.36

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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