64837-49-6 Ethyl 5-chloro-1,3,4-thiadiazole-2-carboxylate

Introduction

CAS No. :	64837-49-6	MDL No. :	MFCD11112114
Formula :	C5H5ClN2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YQWCUJDSRXQJRN-UHFFFAOYSA-N
M.W :	192.62	Pubchem ID :	12348753
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.01
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) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	2.46
Consensus Log Po/w :	1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	0.847 mg/ml ; 0.0044 mol/l
Class :	Soluble
Log S (Ali) :	-3.19
Solubility :	0.125 mg/ml ; 0.000647 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.02
Solubility :	1.83 mg/ml ; 0.00951 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.89

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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