Diphenyl phosphate

Introduction

CAS No. :	838-85-7	MDL No. :	MFCD00003033
Formula :	C12H11O4P	Boiling Point :	-
Linear Structure Formula :	((C6H5)O)2PO2H	InChI Key :	ASMQGLCHMVWBQR-UHFFFAOYSA-N
M.W :	250.18	Pubchem ID :	13282
Synonyms :	DPhP	Chemical Name :	Diphenyl phosphate

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.97
TPSA :	65.57 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) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	3.24
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.757 mg/ml ; 0.00303 mol/l
Class :	Soluble
Log S (Ali) :	-2.36
Solubility :	1.09 mg/ml ; 0.00436 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.84
Solubility :	0.0359 mg/ml ; 0.000144 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.4

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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