5-Bromo-2-fluoro-4-hydroxybenzonitrile

Introduction

CAS No. :	1628508-69-9	MDL No. :	MFCD27995590
Formula :	C7H3BrFNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YESGAMVCLNWVKB-UHFFFAOYSA-N
M.W :	216.01	Pubchem ID :	90427411
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.84
TPSA :	44.02 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) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	1.97
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	2.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.276 mg/ml ; 0.00128 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.502 mg/ml ; 0.00232 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.05
Solubility :	0.194 mg/ml ; 0.000897 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

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#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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