Methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate hydrochloride

Introduction

CAS No. :	1029689-82-4	MDL No. :	MFCD08460905
Formula :	C11H14ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	COQHHVHUWVSLQP-UHFFFAOYSA-N
M.W :	227.69	Pubchem ID :	45074000
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.03
TPSA :	38.33 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) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.98
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.495 mg/ml ; 0.00217 mol/l
Class :	Soluble
Log S (Ali) :	-2.41
Solubility :	0.884 mg/ml ; 0.00388 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.0998 mg/ml ; 0.000439 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

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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