(11bR)-4-(4-Morpholinyl)dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin

Introduction

CAS No. :	636559-56-3	MDL No. :	MFCD08276866
Formula :	C24H20NO3P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XUJAXBFFTHRXLV-UHFFFAOYSA-N
M.W :	401.39	Pubchem ID :	11704056
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	122.8
TPSA :	38.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.9
Log Po/w (XLOGP3) :	5.72
Log Po/w (WLOGP) :	6.18
Log Po/w (MLOGP) :	3.4
Log Po/w (SILICOS-IT) :	4.55
Consensus Log Po/w :	4.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.45
Solubility :	0.000141 mg/ml ; 0.000000352 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.3
Solubility :	0.000201 mg/ml ; 0.000000501 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.59
Solubility :	0.00000104 mg/ml ; 0.0000000026 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.4

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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