(R)-2-(tert-Butoxycarbonyl)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Introduction

CAS No. :	214630-00-9	MDL No. :	MFCD00792389
Formula :	C15H19NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZJYIVHWYSNWCSX-GFCCVEGCSA-N
M.W :	293.32	Pubchem ID :	7015829
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	80.23
TPSA :	87.07 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	1.28
Log Po/w (SILICOS-IT) :	1.0
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.455 mg/ml ; 0.00155 mol/l
Class :	Soluble
Log S (Ali) :	-3.36
Solubility :	0.128 mg/ml ; 0.000435 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.02
Solubility :	2.78 mg/ml ; 0.00946 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.92

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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