(S)-N6-Propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine dihydrochloride

Introduction

CAS No. :	104632-25-9	MDL No. :	MFCD00876894
Formula :	C10H19Cl2N3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QMNWXHSYPXQFSK-KLXURFKVSA-N
M.W :	284.25	Pubchem ID :	119569
Synonyms :	(S)-Pramipexole (hydrochloride);SND919;(–)-Pramipexole	Chemical Name :	(S)-N6-Propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine dihydrochloride

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.7
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	75.1
TPSA :	79.18 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
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) :	3.46
Log Po/w (WLOGP) :	3.19
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	2.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0435 mg/ml ; 0.000153 mol/l
Class :	Soluble
Log S (Ali) :	-4.8
Solubility :	0.00446 mg/ml ; 0.0000157 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.242 mg/ml ; 0.000853 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273-P301+P312+P330-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H412	Packing Group:	N/A
GHS Pictogram:

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