Potassium hexadecyl hydrogenphosphate

Introduction

CAS No. :	19035-79-1	MDL No. :	MFCD04112600
Formula :	C16H34KO4P	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RMGVATURDVPNOZ-UHFFFAOYSA-M
M.W :	360.51	Pubchem ID :	23672321
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	16
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.57
TPSA :	79.4 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 :	No
Log Kp (skin permeation) :	-4.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-8.55
Log Po/w (XLOGP3) :	6.2
Log Po/w (WLOGP) :	6.02
Log Po/w (MLOGP) :	3.27
Log Po/w (SILICOS-IT) :	4.63
Consensus Log Po/w :	2.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.93
Solubility :	0.00428 mg/ml ; 0.0000119 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.65
Solubility :	0.00000803 mg/ml ; 0.0000000223 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.92
Solubility :	0.00428 mg/ml ; 0.0000119 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.19

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P305+P351+P338-P501	UN#:	3077
Hazard Statements:	H302-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

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