80087-70-3 5,6-Dimethylbenzo[d]thiazole-2-thiol

Introduction

CAS No. :	80087-70-3	MDL No. :	MFCD26743454
Formula :	C9H9NS2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FFQWZJULSCUVRK-UHFFFAOYSA-N
M.W :	195.30	Pubchem ID :	21029261
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.8
TPSA :	79.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	3.15
Log Po/w (WLOGP) :	3.2
Log Po/w (MLOGP) :	2.42
Log Po/w (SILICOS-IT) :	4.31
Consensus Log Po/w :	3.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.59
Solubility :	0.0502 mg/ml ; 0.000257 mol/l
Class :	Soluble
Log S (Ali) :	-4.5
Solubility :	0.0062 mg/ml ; 0.0000317 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.86
Solubility :	0.027 mg/ml ; 0.000138 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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