((1-(tert-Butoxycarbonyl)piperidin-4-yl)methyl)triphenylphosphonium iodide

Introduction

CAS No. :	146293-11-0	MDL No. :	MFCD20271861
Formula :	C29H35INO2P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SXFMQELZEAFAKI-UHFFFAOYSA-M
M.W :	587.47	Pubchem ID :	18187633
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.34
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	159.51
TPSA :	43.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
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) :	6.03
Log Po/w (XLOGP3) :	7.12
Log Po/w (WLOGP) :	2.25
Log Po/w (MLOGP) :	5.76
Log Po/w (SILICOS-IT) :	5.55
Consensus Log Po/w :	5.34

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.83
Solubility :	0.00000866 mg/ml ; 0.0000000147 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.85
Solubility :	0.00000839 mg/ml ; 0.0000000143 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.21
Solubility :	0.000000365 mg/ml ; 0.0000000006 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.91

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:

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