Trimethyl 3,3',3''-phosphinetriyltripropanoate

Introduction

CAS No. :	29269-17-8	MDL No. :	MFCD07369992
Formula :	C12H21O6P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GCGYESORUFVNSP-UHFFFAOYSA-N
M.W :	292.27	Pubchem ID :	25419069
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.63
TPSA :	92.49 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) :	-8.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.33
Log Po/w (XLOGP3) :	-0.59
Log Po/w (WLOGP) :	1.16
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	1.55

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.49
Solubility :	94.9 mg/ml ; 0.325 mol/l
Class :	Very soluble
Log S (Ali) :	-0.88
Solubility :	38.4 mg/ml ; 0.131 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.64
Solubility :	0.666 mg/ml ; 0.00228 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.25

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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