Didodecyl hydrogen phosphate

Introduction

CAS No. :	7057-92-3	MDL No. :	MFCD00015070
Formula :	C24H51O4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JTXUVYOABGUBMX-UHFFFAOYSA-N
M.W :	434.63	Pubchem ID :	23467
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	24
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	129.48
TPSA :	65.57 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) :	-1.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.2
Log Po/w (XLOGP3) :	9.97
Log Po/w (WLOGP) :	8.96
Log Po/w (MLOGP) :	5.08
Log Po/w (SILICOS-IT) :	8.27
Consensus Log Po/w :	7.7

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-7.23
Solubility :	0.0000255 mg/ml ; 0.0000000586 mol/l
Class :	Poorly soluble
Log S (Ali) :	-11.27
Solubility :	0.0000000023 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-8.37
Solubility :	0.00000184 mg/ml ; 0.0000000042 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.15

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

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