2-(4,5-Dimethoxy-2-nitrophenyl)acetonitrile

Introduction

CAS No. :	17354-04-0	MDL No. :	MFCD00033967
Formula :	C10H10N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PKDJSFDIQCAPSY-UHFFFAOYSA-N
M.W :	222.20	Pubchem ID :	222992
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.77
TPSA :	88.07 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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	1.68
Log Po/w (MLOGP) :	0.1
Log Po/w (SILICOS-IT) :	0.06
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	1.84 mg/ml ; 0.00829 mol/l
Class :	Soluble
Log S (Ali) :	-2.8
Solubility :	0.351 mg/ml ; 0.00158 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.53
Solubility :	0.653 mg/ml ; 0.00294 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313	UN#:	3439
Hazard Statements:	H302-H311-H315-H319-H332-H335	Packing Group:	Ⅲ
GHS Pictogram:

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