(S)-7-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Introduction

CAS No. :	128502-56-7	MDL No. :	MFCD00144534
Formula :	C10H11NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HIKCRLDSCSWXML-VIFPVBQESA-N
M.W :	193.20	Pubchem ID :	2733173
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	54.39
TPSA :	69.56 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) :	-8.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	-1.68
Log Po/w (WLOGP) :	-0.04
Log Po/w (MLOGP) :	-1.78
Log Po/w (SILICOS-IT) :	0.85
Consensus Log Po/w :	-0.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.23
Solubility :	114.0 mg/ml ; 0.588 mol/l
Class :	Very soluble
Log S (Ali) :	0.73
Solubility :	1040.0 mg/ml ; 5.39 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.85
Solubility :	2.72 mg/ml ; 0.0141 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

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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