(S)-1-(Dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl)piperidine

Introduction

CAS No. :	284472-79-3	MDL No. :	MFCD08276865
Formula :	C25H22NO2P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZYDGLCZCEANEHK-UHFFFAOYSA-N
M.W :	399.42	Pubchem ID :	11429465
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	126.52
TPSA :	29.52 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.14
Log Po/w (XLOGP3) :	6.94
Log Po/w (WLOGP) :	7.34
Log Po/w (MLOGP) :	4.46
Log Po/w (SILICOS-IT) :	5.19
Consensus Log Po/w :	5.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.21
Solubility :	0.0000247 mg/ml ; 0.0000000617 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.37
Solubility :	0.0000169 mg/ml ; 0.0000000424 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.13
Solubility :	0.000000299 mg/ml ; 0.0000000007 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.24

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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