2,6-Dichloro-3-nitrobenzonitrile

Introduction

CAS No. :	5866-98-8	MDL No. :	MFCD00051513
Formula :	C7H2Cl2N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NSKVWZIEYFSHIM-UHFFFAOYSA-N
M.W :	217.01	Pubchem ID :	4461932
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.0
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) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	2.7
Log Po/w (WLOGP) :	2.77
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	0.96
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.149 mg/ml ; 0.000689 mol/l
Class :	Soluble
Log S (Ali) :	-3.81
Solubility :	0.0332 mg/ml ; 0.000153 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.171 mg/ml ; 0.000787 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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