Tributyl(methyl)phosphonium dimethyl phosphate

Introduction

CAS No. :	20445-88-9	MDL No. :	MFCD22377743
Formula :	C15H36O4P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LSDYBCGXPCFFNM-UHFFFAOYSA-M
M.W :	342.39	Pubchem ID :	18954875
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	11
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	95.83
TPSA :	81.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.49
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	5.85
Log Po/w (MLOGP) :	3.03
Log Po/w (SILICOS-IT) :	4.33
Consensus Log Po/w :	3.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.401 mg/ml ; 0.00117 mol/l
Class :	Soluble
Log S (Ali) :	-4.06
Solubility :	0.0295 mg/ml ; 0.0000862 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.19
Solubility :	0.0022 mg/ml ; 0.00000641 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.81

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335-H412	Packing Group:	N/A
GHS Pictogram:

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