Ammonium dibenzyl phosphate

Introduction

CAS No. :	1277151-44-6	MDL No. :	MFCD27996361
Formula :	C14H18NO4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PNTCBYMYXZCKMK-UHFFFAOYSA-N
M.W :	295.27	Pubchem ID :	18763575
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.15
TPSA :	68.4 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) :	-8.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.04
Log Po/w (WLOGP) :	4.03
Log Po/w (MLOGP) :	-2.29
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	0.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	25.5 mg/ml ; 0.0864 mol/l
Class :	Very soluble
Log S (Ali) :	0.09
Solubility :	365.0 mg/ml ; 1.23 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-4.64
Solubility :	0.00669 mg/ml ; 0.0000226 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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