2645-02-5|Tos-Gly-Ome

Introduction

CAS No. :	2645-02-5	MDL No. :	MFCD00558890
Formula :	C10H13NO4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GYQBPYXMRNEAKZ-UHFFFAOYSA-N
M.W :	243.28	Pubchem ID :	562880
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.2
TPSA :	80.85 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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	0.64
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.03
Solubility :	2.26 mg/ml ; 0.00927 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.837 mg/ml ; 0.00344 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.25
Solubility :	0.137 mg/ml ; 0.000564 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

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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