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

Introduction

CAS No. :	149353-95-7	MDL No. :	MFCD03094736
Formula :	C15H19NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FOOWPXAXLKCQAE-UHFFFAOYSA-N
M.W :	277.32	Pubchem ID :	18988374
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.58
TPSA :	66.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	1.89
Consensus Log Po/w :	2.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.88
Solubility :	0.362 mg/ml ; 0.0013 mol/l
Class :	Soluble
Log S (Ali) :	-3.21
Solubility :	0.172 mg/ml ; 0.000621 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.405 mg/ml ; 0.00146 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.35

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

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