1,2,3,4-Tetrahydroacridin-9-amine hydrochloride

Introduction

CAS No. :	1684-40-8	MDL No. :	MFCD00012657
Formula :	C13H15ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZUFVXZVXEJHHBN-UHFFFAOYSA-N
M.W :	234.72	Pubchem ID :	2723754
Synonyms :	Tacrine (hydrochloride);Tacrine HCl;Hydroaminacrine;C.I. 970	Chemical Name :	1,2,3,4-Tetrahydroacridin-9-amine hydrochloride

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.31
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.54
TPSA :	38.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.51
Log Po/w (WLOGP) :	3.51
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	2.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.97
Solubility :	0.0252 mg/ml ; 0.000107 mol/l
Class :	Soluble
Log S (Ali) :	-4.01
Solubility :	0.0229 mg/ml ; 0.0000976 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.46
Solubility :	0.00823 mg/ml ; 0.0000351 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.15

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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