4101-32-0|4',5'-Dimethoxy-2'-nitroacetophenone

Introduction

CAS No. :	4101-32-0	MDL No. :	MFCD00130048
Formula :	C10H11NO5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZVLFGESHYMKNQP-UHFFFAOYSA-N
M.W :	225.20	Pubchem ID :	77737
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 :	58.44
TPSA :	81.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	0.1
Log Po/w (SILICOS-IT) :	0.09
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	1.71 mg/ml ; 0.0076 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.458 mg/ml ; 0.00203 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	0.945 mg/ml ; 0.0042 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

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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