4-(4-Nitrophenyl)but-3-en-2-one

Introduction

CAS No. :	3490-37-7	MDL No. :	MFCD00661313
Formula :	C10H9NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KMCRQJMZUHNLKJ-NSCUHMNNSA-N
M.W :	191.18	Pubchem ID :	5374468
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.1
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.17
TPSA :	62.89 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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	0.52
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	0.871 mg/ml ; 0.00456 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.274 mg/ml ; 0.00143 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	1.19 mg/ml ; 0.00621 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

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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