4-Nitrobenzyl 3-oxobutanoate

Introduction

CAS No. :	61312-84-3	MDL No. :	MFCD00799237
Formula :	C11H11NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KQPGVCMZXFBYMM-UHFFFAOYSA-N
M.W :	237.21	Pubchem ID :	2760918
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.94
TPSA :	89.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.47
Log Po/w (MLOGP) :	0.59
Log Po/w (SILICOS-IT) :	0.21
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.6 mg/ml ; 0.00674 mol/l
Class :	Soluble
Log S (Ali) :	-3.06
Solubility :	0.205 mg/ml ; 0.000863 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.569 mg/ml ; 0.0024 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

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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