Tos-Gly-OH

Introduction

CAS No. :	1080-44-0	MDL No. :	MFCD00045898
Formula :	C9H11NO4S	Boiling Point :	-
Linear Structure Formula :	(COOHCH2NHSO2C6H4CH3)	InChI Key :	VDKFCCZUCXYILI-UHFFFAOYSA-N
M.W :	229.25	Pubchem ID :	70653
Synonyms :	N-p-Tosylglycine

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.88
TPSA :	91.85 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) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.78
Log Po/w (XLOGP3) :	0.85
Log Po/w (WLOGP) :	1.44
Log Po/w (MLOGP) :	-1.88
Log Po/w (SILICOS-IT) :	0.12
Consensus Log Po/w :	0.26

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	3.4 mg/ml ; 0.0148 mol/l
Class :	Very soluble
Log S (Ali) :	-2.36
Solubility :	0.996 mg/ml ; 0.00434 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.55
Solubility :	0.649 mg/ml ; 0.00283 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

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

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