59770-96-6 1-(1-Bromoethyl)-3-(trifluoromethyl)benzene

Introduction

CAS No. :	59770-96-6	MDL No. :	MFCD00018050
Formula :	C9H8BrF3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AJBWDFPJLDDEPQ-UHFFFAOYSA-N
M.W :	253.06	Pubchem ID :	2775624
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.09
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	3.77
Log Po/w (WLOGP) :	4.99
Log Po/w (MLOGP) :	4.4
Log Po/w (SILICOS-IT) :	4.01
Consensus Log Po/w :	3.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.99
Solubility :	0.0257 mg/ml ; 0.000101 mol/l
Class :	Soluble
Log S (Ali) :	-3.46
Solubility :	0.0871 mg/ml ; 0.000344 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.58
Solubility :	0.00672 mg/ml ; 0.0000265 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338-P310-P406-P405	UN#:	3265
Hazard Statements:	H314-H290	Packing Group:	Ⅱ
GHS Pictogram:

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