Boc-Tyr(tBu)-OH

Introduction

CAS No. :	47375-34-8	MDL No. :	MFCD00065598
Formula :	C18H27NO5	Boiling Point :	-
Linear Structure Formula :	CO2HCH(CH2C6H4OC(CH3)3)NHCO2C(CH3)3	InChI Key :	ZEQLLMOXFVKKCN-AWEZNQCLSA-N
M.W :	337.41	Pubchem ID :	7017901
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	94.16
TPSA :	88.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.24
Log Po/w (XLOGP3) :	4.0
Log Po/w (WLOGP) :	3.59
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	3.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.11
Solubility :	0.0263 mg/ml ; 0.0000778 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.56
Solubility :	0.000935 mg/ml ; 0.00000277 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.61
Solubility :	0.0823 mg/ml ; 0.000244 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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