163706-61-4 Tributylamine (dichloromethylene)bis(phosphonate)

Introduction

CAS No. :	163706-61-4	MDL No. :	MFCD29916812
Formula :	C13H31Cl2NO6P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NDWFZUQKBXXXGW-UHFFFAOYSA-N
M.W :	430.24	Pubchem ID :	9932400
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	11
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	101.22
TPSA :	137.92 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) :	-9.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	-0.33
Log Po/w (WLOGP) :	4.12
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	3.28
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.57
Solubility :	11.5 mg/ml ; 0.0267 mol/l
Class :	Very soluble
Log S (Ali) :	-2.11
Solubility :	3.38 mg/ml ; 0.00785 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.02
Solubility :	0.0409 mg/ml ; 0.0000951 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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