659-04-1|(E)-Methyl 3-(3-nitrophenyl)acrylate

Introduction

CAS No. :	659-04-1	MDL No. :	MFCD00024570
Formula :	C10H9NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DKQXESBKFCYESZ-AATRIKPKSA-N
M.W :	207.18	Pubchem ID :	5354136
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.1
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.25
TPSA :	72.12 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) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	1.67
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	0.08
Consensus Log Po/w :	1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	1.0 mg/ml ; 0.00483 mol/l
Class :	Soluble
Log S (Ali) :	-2.98
Solubility :	0.219 mg/ml ; 0.00106 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.95
Solubility :	2.32 mg/ml ; 0.0112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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