5-Acetyl-2-nitrobenzonitrile

Introduction

CAS No. :	223726-10-1	MDL No. :	MFCD23701502
Formula :	C9H6N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SRKUTGLZOMIYJD-UHFFFAOYSA-N
M.W :	190.16	Pubchem ID :	68494812
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.17
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) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.01
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	1.67
Log Po/w (MLOGP) :	0.0
Log Po/w (SILICOS-IT) :	0.01
Consensus Log Po/w :	0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	2.24 mg/ml ; 0.0118 mol/l
Class :	Very soluble
Log S (Ali) :	-2.56
Solubility :	0.518 mg/ml ; 0.00272 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.2
Solubility :	1.19 mg/ml ; 0.00627 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

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

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