Tri-o-tolyl phosphate

Introduction

CAS No. :	78-30-8	MDL No. :	MFCD00041906
Formula :	C21H21O4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YSMRWXYRXBRSND-UHFFFAOYSA-N
M.W :	368.36	Pubchem ID :	6527
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.14
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	103.71
TPSA :	54.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.73
Log Po/w (XLOGP3) :	6.06
Log Po/w (WLOGP) :	6.26
Log Po/w (MLOGP) :	4.47
Log Po/w (SILICOS-IT) :	4.9
Consensus Log Po/w :	5.08

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.06
Solubility :	0.000322 mg/ml ; 0.000000875 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.99
Solubility :	0.0000381 mg/ml ; 0.000000103 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.78
Solubility :	0.00000613 mg/ml ; 0.0000000166 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.65

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P273-P301+P312+P330-P308+P311-P391-P501	UN#:	3082
Hazard Statements:	H302-H370-H411	Packing Group:	Ⅲ
GHS Pictogram:

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