2-Chloro-6-methyl-5-nitronicotinonitrile

Introduction

CAS No. :	26820-34-8	MDL No. :	MFCD16877634
Formula :	C7H4ClN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FVZWFEILQHGLRN-UHFFFAOYSA-N
M.W :	197.58	Pubchem ID :	13240382
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.75
TPSA :	82.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	-0.36
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.702 mg/ml ; 0.00355 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.153 mg/ml ; 0.000776 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.5
Solubility :	0.625 mg/ml ; 0.00316 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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