2-(Bromomethyl)-5-nitrobenzonitrile

Introduction

CAS No. :	288252-67-5	MDL No. :	MFCD08234719
Formula :	C8H5BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VIVZUXLVICWXPD-UHFFFAOYSA-N
M.W :	241.04	Pubchem ID :	22227864
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.81
TPSA :	69.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	2.03
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	1.06
Log Po/w (SILICOS-IT) :	0.66
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.362 mg/ml ; 0.0015 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.183 mg/ml ; 0.000759 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.13
Solubility :	0.18 mg/ml ; 0.000746 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331-H341	Packing Group:	Ⅲ
GHS Pictogram:

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