2,3-Dihydro-1H-inden-1-amine

Introduction

CAS No. :	34698-41-4	MDL No. :	MFCD00003799
Formula :	C9H11N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XJEVHMGJSYVQBQ-UHFFFAOYSA-N
M.W :	133.19	Pubchem ID :	123445
Synonyms :		Chemical Name :	2,3-Dihydro-1H-inden-1-amine

Physicochemical Properties

Num. heavy atoms :	10
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 :	41.77
TPSA :	26.02 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) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	1.42 mg/ml ; 0.0106 mol/l
Class :	Very soluble
Log S (Ali) :	-1.52
Solubility :	4.03 mg/ml ; 0.0303 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.332 mg/ml ; 0.00249 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

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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