78233-48-4 1,3-Thiazinane-2-carboxylic acid

Introduction

CAS No. :	78233-48-4	MDL No. :	MFCD18814193
Formula :	C5H9NO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IESZQYHPXVRLMD-UHFFFAOYSA-N
M.W :	147.20	Pubchem ID :	196080
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.11
TPSA :	74.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.95
Log Po/w (XLOGP3) :	-1.98
Log Po/w (WLOGP) :	-0.26
Log Po/w (MLOGP) :	-2.59
Log Po/w (SILICOS-IT) :	0.51
Consensus Log Po/w :	-0.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.56
Solubility :	535.0 mg/ml ; 3.64 mol/l
Class :	Highly soluble
Log S (Ali) :	0.94
Solubility :	1270.0 mg/ml ; 8.63 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.27
Solubility :	78.3 mg/ml ; 0.532 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.85

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

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