915296-01-4 (11bS)-(2S,5S)-1-(Dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl)-2,5-diphenylpyrro

Introduction

CAS No. :	915296-01-4	MDL No. :	N/A
Formula :	C36H28NO2P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SQEYSQAZYNQDSV-ACHIHNKUSA-N
M.W :	537.59	Pubchem ID :	11983856
Synonyms :

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	35
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	170.69
TPSA :	29.52 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) :	-2.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.98
Log Po/w (XLOGP3) :	9.64
Log Po/w (WLOGP) :	9.78
Log Po/w (MLOGP) :	6.16
Log Po/w (SILICOS-IT) :	7.15
Consensus Log Po/w :	7.54

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-9.7
Solubility :	0.000000108 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.17
Solubility :	0.000000036 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-13.27
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.1

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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