Ethyl 2-(benzo[c][1,2,5]thiadiazol-5-yl)acetate

Introduction

CAS No. :	195505-47-6	MDL No. :	MFCD28127334
Formula :	C10H10N2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AAZNXGHXCQJHGD-UHFFFAOYSA-N
M.W :	222.26	Pubchem ID :	11127870
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.09
TPSA :	80.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.525 mg/ml ; 0.00236 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.122 mg/ml ; 0.000548 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.49
Solubility :	0.0718 mg/ml ; 0.000323 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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