(S)-3-Amino-3-(3-nitrophenyl)propanoic acid

Introduction

CAS No. :	734529-57-8	MDL No. :	MFCD04113693
Formula :	C9H10N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SJBFILRQMRECCK-QMMMGPOBSA-N
M.W :	210.19	Pubchem ID :	706689
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.32
TPSA :	109.14 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) :	-9.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.72
Log Po/w (XLOGP3) :	-2.14
Log Po/w (WLOGP) :	0.74
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	-1.24
Consensus Log Po/w :	-0.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.17
Solubility :	313.0 mg/ml ; 1.49 mol/l
Class :	Highly soluble
Log S (Ali) :	0.38
Solubility :	501.0 mg/ml ; 2.39 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.25
Solubility :	11.7 mg/ml ; 0.0558 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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