Methyl 2-cyano-3-nitrobenzoate

Introduction

CAS No. :	77326-46-6	MDL No. :	MFCD25967115
Formula :	C9H6N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IKKNSRWBYKCBBC-UHFFFAOYSA-N
M.W :	206.16	Pubchem ID :	12715784
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.26
TPSA :	95.91 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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	0.26
Log Po/w (SILICOS-IT) :	-0.43
Consensus Log Po/w :	0.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.69 mg/ml ; 0.00821 mol/l
Class :	Soluble
Log S (Ali) :	-3.0
Solubility :	0.207 mg/ml ; 0.00101 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.95
Solubility :	2.33 mg/ml ; 0.0113 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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