5137-70-2 N-dodecylphosphonicacid

Introduction

CAS No. :	5137-70-2	MDL No. :	MFCD00015832
Formula :	C12H27O3P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SVMUEEINWGBIPD-UHFFFAOYSA-N
M.W :	250.31	Pubchem ID :	78816
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	11
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.79
TPSA :	67.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	3.98
Log Po/w (WLOGP) :	4.09
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.168 mg/ml ; 0.000671 mol/l
Class :	Soluble
Log S (Ali) :	-5.1
Solubility :	0.00201 mg/ml ; 0.00000803 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.59
Solubility :	0.0639 mg/ml ; 0.000255 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.6

Signal Word:	Danger	Class:	8
Precautionary Statements:	P234-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P405-P406-P501	UN#:	3261
Hazard Statements:	H290-H314	Packing Group:	Ⅱ
GHS Pictogram:

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