54329-54-3 2-Methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Introduction

CAS No. :	54329-54-3	MDL No. :	MFCD05667936
Formula :	C11H13NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SKFOSDNQLGCEHM-UHFFFAOYSA-N
M.W :	191.23	Pubchem ID :	3157491
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.26
TPSA :	40.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	-0.86
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	1.3
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	0.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.73
Solubility :	35.2 mg/ml ; 0.184 mol/l
Class :	Very soluble
Log S (Ali) :	0.49
Solubility :	591.0 mg/ml ; 3.09 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.1
Solubility :	1.53 mg/ml ; 0.008 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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