N,N-Dimethyldinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-amine

Introduction

CAS No. :	345967-22-8	MDL No. :	MFCD03426988
Formula :	C22H18NO2P	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QCHAVHXSBZARBO-UHFFFAOYSA-N
M.W :	359.36	Pubchem ID :	10893715
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.09
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	111.28
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 :	Yes
Log Kp (skin permeation) :	-4.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.75
Log Po/w (XLOGP3) :	6.09
Log Po/w (WLOGP) :	6.79
Log Po/w (MLOGP) :	3.82
Log Po/w (SILICOS-IT) :	4.34
Consensus Log Po/w :	4.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.49
Solubility :	0.000115 mg/ml ; 0.000000321 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.49
Solubility :	0.000116 mg/ml ; 0.000000323 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.54
Solubility :	0.00000103 mg/ml ; 0.0000000029 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.26

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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