(S)-N,N-Dimethyl-8,9,10,11,12,13,14,15-octahydrodinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-ami

Introduction

CAS No. :	389130-06-7	MDL No. :	MFCD04117692
Formula :	C22H26NO2P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OIZQADYWBXZQKE-UHFFFAOYSA-N
M.W :	367.42	Pubchem ID :	11474084
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.45
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	111.13
TPSA :	29.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.11
Log Po/w (XLOGP3) :	6.35
Log Po/w (WLOGP) :	6.25
Log Po/w (MLOGP) :	4.18
Log Po/w (SILICOS-IT) :	5.03
Consensus Log Po/w :	5.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.48
Solubility :	0.000122 mg/ml ; 0.000000332 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.76
Solubility :	0.0000638 mg/ml ; 0.000000174 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.41
Solubility :	0.0000145 mg/ml ; 0.0000000394 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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