Fmoc-Tyr(HPO3Bzl)-OH

Introduction

CAS No. :	191348-16-0	MDL No. :	MFCD00797871
Formula :	C31H28NO8P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WNFKGEXQEWKECX-LJAQVGFWSA-N
M.W :	573.53	Pubchem ID :	46735206
Synonyms :

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.16
Num. rotatable bonds :	13
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	151.55
TPSA :	141.2 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	5.01
Log Po/w (WLOGP) :	5.77
Log Po/w (MLOGP) :	3.25
Log Po/w (SILICOS-IT) :	4.39
Consensus Log Po/w :	4.21

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.13
Solubility :	0.000428 mg/ml ; 0.000000746 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.72
Solubility :	0.000011 mg/ml ; 0.0000000193 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.02
Solubility :	0.000000544 mg/ml ; 0.0000000009 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.09

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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