3-Nitrotyramine

Introduction

CAS No. :	49607-15-0	MDL No. :	MFCD00238620
Formula :	C8H10N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IUCYCHQMRZWPGT-UHFFFAOYSA-N
M.W :	182.18	Pubchem ID :	18958330
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.77
TPSA :	92.07 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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	0.11
Log Po/w (SILICOS-IT) :	-0.86
Consensus Log Po/w :	0.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.95
Solubility :	2.04 mg/ml ; 0.0112 mol/l
Class :	Very soluble
Log S (Ali) :	-2.86
Solubility :	0.249 mg/ml ; 0.00137 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	4.04 mg/ml ; 0.0222 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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