5-Methoxy-2-nitrobenzonitrile

Introduction

CAS No. :	38469-84-0	MDL No. :	MFCD09056823
Formula :	C8H6N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GCXTYFJQZDWUNU-UHFFFAOYSA-N
M.W :	178.15	Pubchem ID :	319474
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.47
TPSA :	78.84 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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	-0.35
Consensus Log Po/w :	0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	1.05 mg/ml ; 0.00587 mol/l
Class :	Soluble
Log S (Ali) :	-2.98
Solubility :	0.186 mg/ml ; 0.00104 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.99
Solubility :	1.82 mg/ml ; 0.0102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302+H312+H332	Packing Group:
GHS Pictogram:

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