1-(4-(Benzyloxy)-2-hydroxy-3-nitrophenyl)ethanone

Introduction

CAS No. :	1035229-31-2	MDL No. :	MFCD20482501
Formula :	C15H13NO5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZTFYNFDZGRLCIS-UHFFFAOYSA-N
M.W :	287.27	Pubchem ID :	57988991
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.46
TPSA :	92.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	2.93
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	1.12
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.67
Solubility :	0.0619 mg/ml ; 0.000215 mol/l
Class :	Soluble
Log S (Ali) :	-4.71
Solubility :	0.00563 mg/ml ; 0.0000196 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.2
Solubility :	0.0183 mg/ml ; 0.0000637 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.56

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
GHS Pictogram:

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