1184-10-7 Phenoxycycloposphazene

Introduction

CAS No. :	1184-10-7	MDL No. :	MFCD00183774
Formula :	C36H30N3O6P3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RNFJDJUURJAICM-UHFFFAOYSA-N
M.W :	693.56	Pubchem ID :	136917
Synonyms :

Physicochemical Properties

Num. heavy atoms :	48
Num. arom. heavy atoms :	36
Fraction Csp3 :	0.0
Num. rotatable bonds :	12
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	200.44
TPSA :	121.89 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 :	Yes
Log Kp (skin permeation) :	-2.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	11.75
Log Po/w (WLOGP) :	11.17
Log Po/w (MLOGP) :	5.93
Log Po/w (SILICOS-IT) :	7.73
Consensus Log Po/w :	7.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-11.31
Solubility :	0.0000000034 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-14.3
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-13.47
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.83

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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