1,2,3,4-Tetrahydroisoquinoline-7-carboxylic acid hydrochloride

Introduction

CAS No. :	220247-71-2	MDL No. :	MFCD09056810
Formula :	C10H12ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AAOPPOUJUYGRIN-UHFFFAOYSA-N
M.W :	213.66	Pubchem ID :	53420299
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	59.71
TPSA :	49.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.63
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.02
Solubility :	20.5 mg/ml ; 0.0957 mol/l
Class :	Very soluble
Log S (Ali) :	0.07
Solubility :	249.0 mg/ml ; 1.17 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.65
Solubility :	0.478 mg/ml ; 0.00224 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

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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