1-(4-(Benzyloxy)-3-nitrophenyl)-2-bromoethanone

Introduction

CAS No. :	43229-01-2	MDL No. :	MFCD06797599
Formula :	C15H12BrNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PBAAKBQGBSUCTG-UHFFFAOYSA-N
M.W :	350.16	Pubchem ID :	11089410
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	84.31
TPSA :	72.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	3.69
Log Po/w (WLOGP) :	3.6
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	2.15
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.36
Solubility :	0.0152 mg/ml ; 0.0000434 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.89
Solubility :	0.00446 mg/ml ; 0.0000127 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.61
Solubility :	0.00087 mg/ml ; 0.00000248 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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