4-Formyl-3-nitrobenzonitrile

Introduction

CAS No. :	90178-78-2	MDL No. :	MFCD10696869
Formula :	C8H4N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KNKVNTDAQHBEAW-UHFFFAOYSA-N
M.W :	176.13	Pubchem ID :	13238550
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.37
TPSA :	86.68 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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.68
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	1.28
Log Po/w (MLOGP) :	-0.32
Log Po/w (SILICOS-IT) :	-0.19
Consensus Log Po/w :	0.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	2.98 mg/ml ; 0.0169 mol/l
Class :	Very soluble
Log S (Ali) :	-2.41
Solubility :	0.687 mg/ml ; 0.0039 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.81
Solubility :	2.73 mg/ml ; 0.0155 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

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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