(S)-2,3-Dihydro-1H-inden-1-amine hydrochloride

Introduction

CAS No. :	32457-23-1	MDL No. :	MFCD16661198
Formula :	C9H12ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RHAAGWRBIVCBSY-FVGYRXGTSA-N
M.W :	169.65	Pubchem ID :	53350321
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.74
TPSA :	26.02 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) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.369 mg/ml ; 0.00217 mol/l
Class :	Soluble
Log S (Ali) :	-2.35
Solubility :	0.759 mg/ml ; 0.00447 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.423 mg/ml ; 0.00249 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

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

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