10-(Phosphonooxy)decyl methacrylate

Introduction

CAS No. :	85590-00-7	MDL No. :	MFCD19441164
Formula :	C14H27O6P	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CFKBCVIYTWDYRP-UHFFFAOYSA-N
M.W :	322.33	Pubchem ID :	135071
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.79
Num. rotatable bonds :	14
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	82.3
TPSA :	102.87 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) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	2.9
Log Po/w (WLOGP) :	3.34
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.56

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.585 mg/ml ; 0.00181 mol/l
Class :	Soluble
Log S (Ali) :	-4.72
Solubility :	0.00613 mg/ml ; 0.000019 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.296 mg/ml ; 0.000918 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.57

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

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