2,5-Dibromo-3,6-difluorobenzonitrile

Introduction

CAS No. :	1806347-47-6	MDL No. :	MFCD28783420
Formula :	C7HBr2F2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MNLWJEZEGHFSDQ-UHFFFAOYSA-N
M.W :	296.89	Pubchem ID :	119001523
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.47
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) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	3.22
Log Po/w (WLOGP) :	4.2
Log Po/w (MLOGP) :	3.76
Log Po/w (SILICOS-IT) :	4.02
Consensus Log Po/w :	3.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.08
Solubility :	0.0247 mg/ml ; 0.0000833 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.39
Solubility :	0.12 mg/ml ; 0.000405 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.74
Solubility :	0.00544 mg/ml ; 0.0000183 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.14

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	3439
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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