1-(4-Methoxy-2-nitrophenyl)propan-2-one

Introduction

CAS No. :	113352-66-2	MDL No. :	MFCD18287407
Formula :	C10H11NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WHTPGMMGMTXQEC-UHFFFAOYSA-N
M.W :	209.20	Pubchem ID :	13874127
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.54
TPSA :	72.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	1.73
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	0.39
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	2.03 mg/ml ; 0.0097 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.732 mg/ml ; 0.0035 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.65
Solubility :	0.465 mg/ml ; 0.00222 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

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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