(E)-3-(2-Nitrophenyl)acrylic acid

Introduction

CAS No. :	1013-96-3	MDL No. :	MFCD00007189
Formula :	C9H7NO4	Boiling Point :	-
Linear Structure Formula :	C6H4(NO2)CHCHCOOH	InChI Key :	BBQDLDVSEDAYAA-AATRIKPKSA-N
M.W :	193.16	Pubchem ID :	735923
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.93
TPSA :	83.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	-0.43
Consensus Log Po/w :	0.91

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.53 mg/ml ; 0.00791 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.271 mg/ml ; 0.0014 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.25
Solubility :	11.0 mg/ml ; 0.0569 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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