(11bS)-4-Hydroxy-2,6-diphenyldinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepine 4-oxide

Introduction

CAS No. :	874948-59-1	MDL No. :	MFCD17676194
Formula :	C32H21O4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RLPAIZCRXBEKDM-UHFFFAOYSA-N
M.W :	500.48	Pubchem ID :	12151052
Synonyms :

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	32
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	148.84
TPSA :	65.57 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.5
Log Po/w (XLOGP3) :	8.07
Log Po/w (WLOGP) :	8.87
Log Po/w (MLOGP) :	5.49
Log Po/w (SILICOS-IT) :	7.24
Consensus Log Po/w :	6.63

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-8.54
Solubility :	0.00000146 mg/ml ; 0.0000000029 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.3
Solubility :	0.000000249 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.04
Solubility :	0.0000000005 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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