Sulfino-L-alanine hydrate

Introduction

CAS No. :	207121-48-0	MDL No. :	MFCD00150732
Formula :	C3H9NO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YQIXTMZYGQXTCZ-DKWTVANSSA-N
M.W :	171.17	Pubchem ID :	16211766
Synonyms :		Chemical Name :	Sulfino-L-alanine hydrate

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	33.91
TPSA :	129.06 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) :	-10.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.41
Log Po/w (XLOGP3) :	-4.67
Log Po/w (WLOGP) :	-0.58
Log Po/w (MLOGP) :	-4.85
Log Po/w (SILICOS-IT) :	-2.28
Consensus Log Po/w :	-2.56

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	2.24
Solubility :	29700.0 mg/ml ; 173.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.58
Solubility :	65800.0 mg/ml ; 384.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.23
Solubility :	2870.0 mg/ml ; 16.8 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.14

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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