5-Chloro-N-(4,5-dihydro-1H-imidazol-2-yl)benzo[c][1,2,5]thiadiazol-4-amine hydrochloride

Introduction

CAS No. :	64461-82-1	MDL No. :	MFCD00798231
Formula :	C9H9Cl2N5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZWUKMNZJRDGCTQ-UHFFFAOYSA-N
M.W :	290.17	Pubchem ID :	114869
Synonyms :	Tizanidine (hydrochloride);DS 103-282;Tizanidine hydrochloride	Chemical Name :	5-Chloro-N-(4,5-dihydro-1H-imidazol-2-yl)benzo[c][1,2,5]thiadiazol-4-amine hydrochloride

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	79.92
TPSA :	90.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	1.57
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.229 mg/ml ; 0.00079 mol/l
Class :	Soluble
Log S (Ali) :	-3.43
Solubility :	0.107 mg/ml ; 0.000369 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.18
Solubility :	0.019 mg/ml ; 0.0000653 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P301+P312+P330-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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