N-Pht-Phe-OH

Introduction

CAS No. :	5123-55-7	MDL No. :	MFCD00069738
Formula :	C17H13NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VAYRSTHMTWUHGE-AWEZNQCLSA-N
M.W :	295.29	Pubchem ID :	334207
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.59
TPSA :	74.68 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) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.125 mg/ml ; 0.000424 mol/l
Class :	Soluble
Log S (Ali) :	-3.69
Solubility :	0.0599 mg/ml ; 0.000203 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.4
Solubility :	0.0118 mg/ml ; 0.00004 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.35

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

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