2268-77-1 4-Methylbenzo[d]thiazole-2(3H)-thione

Introduction

CAS No. :	2268-77-1	MDL No. :	MFCD11044826
Formula :	C8H7NS2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JACGKHGTBZGVMW-UHFFFAOYSA-N
M.W :	181.28	Pubchem ID :	5138501
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.98
TPSA :	76.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	2.64
Log Po/w (WLOGP) :	3.27
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	5.19
Consensus Log Po/w :	2.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.23
Solubility :	0.106 mg/ml ; 0.000585 mol/l
Class :	Soluble
Log S (Ali) :	-3.89
Solubility :	0.0234 mg/ml ; 0.000129 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.47
Solubility :	0.0619 mg/ml ; 0.000341 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

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

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