Benzyl ((benzyloxy)carbonyl)-L-tyrosinate

Introduction

CAS No. :	5513-40-6	MDL No. :	MFCD00136670
Formula :	C24H23NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MUSDDUICYXQXRT-QFIPXVFZSA-N
M.W :	405.44	Pubchem ID :	7015199
Synonyms :		Chemical Name :	Benzyl ((benzyloxy)carbonyl)-L-tyrosinate

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.17
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	112.2
TPSA :	84.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	3.72
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	3.27
Log Po/w (SILICOS-IT) :	3.98
Consensus Log Po/w :	3.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.42
Solubility :	0.0156 mg/ml ; 0.0000384 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.19
Solubility :	0.0026 mg/ml ; 0.0000064 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.47
Solubility :	0.0000139 mg/ml ; 0.0000000342 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.57

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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