3,3',3''-Phosphinetriyltripropanoic acid hydrochloride

Introduction

CAS No. :	51805-45-9	MDL No. :	MFCD00145469
Formula :	C9H16ClO6P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PBVAJRFEEOIAGW-UHFFFAOYSA-N
M.W :	286.64	Pubchem ID :	2734570
Synonyms :	Tris(2-carboxyethyl)phosphine;TCEP (hydrochloride);Tris(2-​carboxyethyl)​phosphine hydrochloride	Chemical Name :	3,3',3''-Phosphinetriyltripropanoic acid hydrochloride

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 :	65.63
TPSA :	125.49 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) :	0.0
Log Po/w (XLOGP3) :	-0.77
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	0.97
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.54
Solubility :	83.0 mg/ml ; 0.29 mol/l
Class :	Very soluble
Log S (Ali) :	-1.39
Solubility :	11.7 mg/ml ; 0.041 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.55
Solubility :	81.5 mg/ml ; 0.284 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.24

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P312-P363-P405-P501	UN#:	3261
Hazard Statements:	H303+H313-H314	Packing Group:	Ⅱ
GHS Pictogram:

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