6-Methoxybenzo[d]thiazole-2-carbonitrile

Introduction

CAS No. :	943-03-3	MDL No. :	MFCD00010537
Formula :	C9H6N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DEWDWBYQOFXKIH-UHFFFAOYSA-N
M.W :	190.22	Pubchem ID :	342109
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.83
TPSA :	74.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	2.8
Log Po/w (WLOGP) :	2.18
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	2.14

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 :	0.112 mg/ml ; 0.000589 mol/l
Class :	Soluble
Log S (Ali) :	-4.01
Solubility :	0.0184 mg/ml ; 0.0000968 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.19
Solubility :	0.124 mg/ml ; 0.000652 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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