2-Hydrazono-3-methyl-2,3-dihydrobenzo[d]thiazole hydrochloride hydrate

Introduction

CAS No. :	38894-11-0	MDL No. :	MFCD00149370
Formula :	C8H12ClN3OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	233.72	Pubchem ID :	-
Synonyms :		Chemical Name :	2-Hydrazono-3-methyl-2,3-dihydrobenzo[d]thiazole hydrochloride hydrate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.42
TPSA :	80.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.24
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	1.04
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.156 mg/ml ; 0.000667 mol/l
Class :	Soluble
Log S (Ali) :	-3.57
Solubility :	0.0626 mg/ml ; 0.000268 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.22
Solubility :	1.4 mg/ml ; 0.00598 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.73

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P330+P331+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H319	Packing Group:	Ⅲ
GHS Pictogram:

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