864376-04-5 6-Ethynylbenzo[d]thiazole

Introduction

CAS No. :	864376-04-5	MDL No. :	MFCD11846176
Formula :	C9H5NS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WLAQOZDEVUECED-UHFFFAOYSA-N
M.W :	159.21	Pubchem ID :	23154588
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.56
TPSA :	41.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	3.76
Consensus Log Po/w :	2.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.222 mg/ml ; 0.00139 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.277 mg/ml ; 0.00174 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.145 mg/ml ; 0.000912 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

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

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