5-Methoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride

Introduction

CAS No. :	103030-69-9	MDL No. :	MFCD08752232
Formula :	C10H14ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GBWPQBYOAUWWLS-UHFFFAOYSA-N
M.W :	199.68	Pubchem ID :	13948250
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.24
TPSA :	21.26 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) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.421 mg/ml ; 0.00211 mol/l
Class :	Soluble
Log S (Ali) :	-2.18
Solubility :	1.33 mg/ml ; 0.00666 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.08 mg/ml ; 0.000401 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

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

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