[1-(2R,5R)-2,5-Diethylphospholanyl]-[2-(2R,5R)-2,5-diethylphospholanyl-1-oxide]benzene

Introduction

CAS No. :	924294-55-3	MDL No. :	MFCD17018780
Formula :	C22H36OP2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PFNSFIIPVBDTTF-UAFMIMERSA-N
M.W :	378.47	Pubchem ID :	58382919
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.73
Num. rotatable bonds :	6
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	117.15
TPSA :	40.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.06
Log Po/w (XLOGP3) :	5.32
Log Po/w (WLOGP) :	6.48
Log Po/w (MLOGP) :	5.0
Log Po/w (SILICOS-IT) :	6.62
Consensus Log Po/w :	5.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.32
Solubility :	0.00181 mg/ml ; 0.00000479 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.92
Solubility :	0.000453 mg/ml ; 0.0000012 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.93
Solubility :	0.0000447 mg/ml ; 0.000000118 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.13

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine