(S)-(-)-2,6-Diamino-4,5,6,7-tetrahydrobenzothiazole

Introduction

CAS No. :	106092-09-5	MDL No. :	MFCD07368003
Formula :	C7H11N3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DRRYZHHKWSHHFT-BYPYZUCNSA-N
M.W :	169.25	Pubchem ID :	11521153
Synonyms :		Chemical Name :	(S)-(-)-2,6-Diamino-4,5,6,7-tetrahydrobenzothiazole

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.66
TPSA :	93.17 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) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	0.45
Log Po/w (WLOGP) :	0.55
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	0.81

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	5.24 mg/ml ; 0.031 mol/l
Class :	Very soluble
Log S (Ali) :	-1.97
Solubility :	1.79 mg/ml ; 0.0106 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.45
Solubility :	6.03 mg/ml ; 0.0356 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.16

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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