Ethyl 4-nitrocinnamate

Introduction

CAS No. :	953-26-4	MDL No. :	MFCD00007380
Formula :	C11H11NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PFBQVGXIMLXCQB-VMPITWQZSA-N
M.W :	221.21	Pubchem ID :	1268038
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.18
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.06
TPSA :	72.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	2.82
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	0.46
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.257 mg/ml ; 0.00116 mol/l
Class :	Soluble
Log S (Ali) :	-3.99
Solubility :	0.0225 mg/ml ; 0.000102 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.36
Solubility :	0.972 mg/ml ; 0.0044 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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