36176-47-3 1-(Hydroxyimino)-1-(4-methoxyphenyl)propan-2-one

Introduction

CAS No. :	36176-47-3	MDL No. :	MFCD28405033
Formula :	C10H11NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	193.20	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.13
TPSA :	58.89 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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	2.03
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.708 mg/ml ; 0.00367 mol/l
Class :	Soluble
Log S (Ali) :	-2.89
Solubility :	0.246 mg/ml ; 0.00128 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	0.802 mg/ml ; 0.00415 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P280-P210-P240-P264-P270-P301+P310-P330-P370+P378-P403+P233-P405-P501	UN#:	1325
Hazard Statements:	H228-H302-H317-H319-H341-H351	Packing Group:	Ⅲ
GHS Pictogram:

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