Triphenyl phosphate

Introduction

CAS No. :	115-86-6	MDL No. :	MFCD00003031
Formula :	C18H15O4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XZZNDPSIHUTMOC-UHFFFAOYSA-N
M.W :	326.28	Pubchem ID :	8289
Synonyms :		Chemical Name :	Triphenyl phosphate

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	88.82
TPSA :	54.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.25
Log Po/w (XLOGP3) :	4.59
Log Po/w (WLOGP) :	5.33
Log Po/w (MLOGP) :	3.79
Log Po/w (SILICOS-IT) :	3.36
Consensus Log Po/w :	4.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.94
Solubility :	0.00377 mg/ml ; 0.0000115 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.46
Solubility :	0.00113 mg/ml ; 0.00000347 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.65
Solubility :	0.0000737 mg/ml ; 0.000000226 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.74

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P264-P280-P301+P330+P331-P312	UN#:	3077
Hazard Statements:	H302-H361-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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