(S)-2-(2-(tert-Butoxycarbonyl)-1,2,3,4-tetrahydroisoquinolin-3-yl)acetic acid

Introduction

CAS No. :	270062-98-1	MDL No. :	MFCD01861031
Formula :	C16H21NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZQBQAMXKTHNSQM-ZDUSSCGKSA-N
M.W :	291.34	Pubchem ID :	2761615
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	83.01
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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	2.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.355 mg/ml ; 0.00122 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.169 mg/ml ; 0.000578 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.289 mg/ml ; 0.000991 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.96

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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