Phenyl (3-methoxy-1,2,4-thiadiazol-5-yl)carbamate

Introduction

CAS No. :	1445988-32-8	MDL No. :	MFCD30489554
Formula :	C10H9N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WLFZBSSDZNVOJT-UHFFFAOYSA-N
M.W :	251.26	Pubchem ID :	89664142
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.1
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.31
TPSA :	101.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	1.97
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.14
Solubility :	0.182 mg/ml ; 0.000724 mol/l
Class :	Soluble
Log S (Ali) :	-4.31
Solubility :	0.0123 mg/ml ; 0.000049 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.31
Solubility :	0.122 mg/ml ; 0.000486 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.1

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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