3-(4-Nitrophenyl)propanoic acid

Introduction

CAS No. :	16642-79-8	MDL No. :	MFCD00126834
Formula :	C9H9NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VZOPVJNBOQOLPN-UHFFFAOYSA-N
M.W :	195.17	Pubchem ID :	85526
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.62
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) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	-0.25
Consensus Log Po/w :	0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.95
Solubility :	2.2 mg/ml ; 0.0113 mol/l
Class :	Very soluble
Log S (Ali) :	-2.69
Solubility :	0.401 mg/ml ; 0.00205 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.97
Solubility :	2.12 mg/ml ; 0.0108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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