(R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine methanesulfonate

Introduction

CAS No. :	161735-79-1	MDL No. :	MFCD08460604
Formula :	C13H17NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JDBJJCWRXSVHOQ-UTONKHPSSA-N
M.W :	267.34	Pubchem ID :	3052775
Synonyms :	TVP1012 mesylate;(R)-AGN1135 mesylate	Chemical Name :	(R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine methanesulfonate

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.91
TPSA :	74.78 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) :	-8.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	-1.34
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	2.85
Consensus Log Po/w :	1.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.77
Solubility :	45.6 mg/ml ; 0.171 mol/l
Class :	Very soluble
Log S (Ali) :	0.27
Solubility :	497.0 mg/ml ; 1.86 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-3.53
Solubility :	0.0789 mg/ml ; 0.000295 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.58

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

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