3,3',3''-Phosphorothioyltripropanoic acid

Introduction

CAS No. :	5961-86-4	MDL No. :	MFCD31555209
Formula :	C9H15O6PS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GCFIMDZIQZUHKB-UHFFFAOYSA-N
M.W :	282.25	Pubchem ID :	129897054
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	66.26
TPSA :	153.8 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.21
Log Po/w (XLOGP3) :	-0.4
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	1.92
Consensus Log Po/w :	0.7

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-0.74
Solubility :	50.9 mg/ml ; 0.18 mol/l
Class :	Very soluble
Log S (Ali) :	-2.37
Solubility :	1.22 mg/ml ; 0.00431 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.65
Solubility :	63.5 mg/ml ; 0.225 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.48

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P301+P312+P330-P305+P351+P338+P310	UN#:	3077
Hazard Statements:	H302-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

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