Z-Tyr(tBu)-OH.DCHA

Introduction

CAS No. :	16879-90-6	MDL No. :	MFCD00038245
Formula :	C33H48N2O5	Boiling Point :	-
Linear Structure Formula :	C21H25NO5·C12H23N	InChI Key :	FDNJRKLIHBJXIR-FERBBOLQSA-N
M.W :	552.74	Pubchem ID :	14162127
Synonyms :		Chemical Name :	Z-Tyr(tBu)-OH.DCHA

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.58
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	160.69
TPSA :	96.89 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.75
Log Po/w (XLOGP3) :	4.17
Log Po/w (WLOGP) :	6.88
Log Po/w (MLOGP) :	4.07
Log Po/w (SILICOS-IT) :	3.34
Consensus Log Po/w :	4.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.32
Solubility :	0.00262 mg/ml ; 0.00000474 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.91
Solubility :	0.000675 mg/ml ; 0.00000122 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.78
Solubility :	0.000911 mg/ml ; 0.00000165 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.74

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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