4-Bromo-3-(trifluoromethyl)benzonitrile

Introduction

CAS No. :	1735-53-1	MDL No. :	MFCD03095347
Formula :	C8H3BrF3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KSXUIQQDHHFSRN-UHFFFAOYSA-N
M.W :	250.02	Pubchem ID :	10800647
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.86
TPSA :	23.79 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) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	3.22
Log Po/w (WLOGP) :	4.49
Log Po/w (MLOGP) :	3.23
Log Po/w (SILICOS-IT) :	3.5
Consensus Log Po/w :	3.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.69
Solubility :	0.0506 mg/ml ; 0.000202 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.101 mg/ml ; 0.000405 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.23
Solubility :	0.0148 mg/ml ; 0.0000593 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.83

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405-P501	UN#:	3439
Hazard Statements:	H301+H311+H331-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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