2,3-Dihydro-1H-inden-4-amine

Introduction

CAS No. :	32202-61-2	MDL No. :	MFCD00082598
Formula :	C9H11N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RXTJLDXSGNEJIT-UHFFFAOYSA-N
M.W :	133.19	Pubchem ID :	122569
Synonyms :		Chemical Name :	2,3-Dihydro-1H-inden-4-amine

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.47
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) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	0.506 mg/ml ; 0.0038 mol/l
Class :	Soluble
Log S (Ali) :	-2.26
Solubility :	0.739 mg/ml ; 0.00555 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.195 mg/ml ; 0.00147 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.34

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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