H-β-HoPhe(4-NO2)-OH

Introduction

CAS No. :	270062-87-8	MDL No. :	MFCD08461688
Formula :	C10H12N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WPIIXVVGUXXORP-QRPNPIFTSA-N
M.W :	224.21	Pubchem ID :	2761593
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.13
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) :	-8.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	-1.65
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	-0.88
Consensus Log Po/w :	-0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.14
Solubility :	163.0 mg/ml ; 0.728 mol/l
Class :	Very soluble
Log S (Ali) :	-0.13
Solubility :	166.0 mg/ml ; 0.74 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.66
Solubility :	4.92 mg/ml ; 0.0219 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319	Packing Group:	N/A
GHS Pictogram:

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