(R)-N-(2-Propynyl)-2,3-dihydroinden-1-amine

Introduction

CAS No. :	136236-51-6	MDL No. :	MFCD00866571
Formula :	C12H13N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RUOKEQAAGRXIBM-GFCCVEGCSA-N
M.W :	171.24	Pubchem ID :	3052776
Synonyms :	(R)-AGN1135;TVP1012;Azilect, HSDB 7699, Rasagiline, TV 1030, TV-1030;(R)-(+)-Rasagiline	Chemical Name :	(R)-N-(2-Propynyl)-2,3-dihydroinden-1-amine

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.45
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	2.85
Consensus Log Po/w :	2.28

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	0.932 mg/ml ; 0.00544 mol/l
Class :	Soluble
Log S (Ali) :	-1.7
Solubility :	3.39 mg/ml ; 0.0198 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.53
Solubility :	0.0505 mg/ml ; 0.000295 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

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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