(S)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid

Introduction

CAS No. :	74163-81-8	MDL No. :	MFCD00144533
Formula :	C10H11NO2	Boiling Point :	-
Linear Structure Formula :	C6H4C3H5NHCOOH	InChI Key :	BWKMGYQJPOAASG-VIFPVBQESA-N
M.W :	177.20	Pubchem ID :	2733226
Synonyms :	L-Porretine;L-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid	Chemical Name :	(S)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.36
TPSA :	49.33 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) :	-8.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	-1.33
Log Po/w (WLOGP) :	0.25
Log Po/w (MLOGP) :	-1.2
Log Po/w (SILICOS-IT) :	1.35
Consensus Log Po/w :	0.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.38
Solubility :	74.5 mg/ml ; 0.42 mol/l
Class :	Very soluble
Log S (Ali) :	0.79
Solubility :	1100.0 mg/ml ; 6.21 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.674 mg/ml ; 0.0038 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

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

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