4-(Trifluoromethoxy)-2,3-dihydro-1H-inden-1-amine hydrochloride

Introduction

CAS No. :	2089378-62-9	MDL No. :	MFCD28975214
Formula :	C10H11ClF3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XVVOVEJDWGMYRJ-UHFFFAOYSA-N
M.W :	253.65	Pubchem ID :	122361121
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.42
TPSA :	35.25 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 :	Yes
Log Kp (skin permeation) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.19
Log Po/w (WLOGP) :	4.27
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	2.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0686 mg/ml ; 0.000271 mol/l
Class :	Soluble
Log S (Ali) :	-3.6
Solubility :	0.0635 mg/ml ; 0.00025 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.136 mg/ml ; 0.000535 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.49

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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