Tris(4-nonylphenyl) phosphite

Introduction

CAS No. :	3050-88-2	MDL No. :	MFCD00015301
Formula :	C45H69O3P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MGMXGCZJYUCMGY-UHFFFAOYSA-N
M.W :	689.00	Pubchem ID :	76452
Synonyms :

Physicochemical Properties

Num. heavy atoms :	49
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.6
Num. rotatable bonds :	30
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	218.4
TPSA :	41.28 Ų

Pharmacokinetics

GI absorption :	Low
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) :	3.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	9.85
Log Po/w (XLOGP3) :	19.28
Log Po/w (WLOGP) :	15.33
Log Po/w (MLOGP) :	9.07
Log Po/w (SILICOS-IT) :	15.54
Consensus Log Po/w :	13.81

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-14.55
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-20.42
Solubility :	2.59e-18 mg/ml ; 3.76e-21 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-17.21
Solubility :	0.0 mg/ml ; 6.15e-18 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.43

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P202-P261-P264-P272-P273-P280-P281-P302+P352-P305+P351+P338+P310-P308+P313-P333+P313-P362-P391-P405-P501	UN#:	3082
Hazard Statements:	H315-H317-H318-H361-H400-H410	Packing Group:	Ⅲ
GHS Pictogram:

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