Chlorotripyrrolidinophosphonium Hexafluorophosphate

Introduction

CAS No. :	133894-48-1	MDL No. :	MFCD00210035
Formula :	C12H24ClF6N3P2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BSCYRXJVGSZNKX-UHFFFAOYSA-N
M.W :	421.73	Pubchem ID :	16211753
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	101.29
TPSA :	36.9 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.24
Log Po/w (WLOGP) :	7.95
Log Po/w (MLOGP) :	3.07
Log Po/w (SILICOS-IT) :	1.16
Consensus Log Po/w :	3.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.19
Solubility :	0.000274 mg/ml ; 0.000000649 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.8
Solubility :	0.0000666 mg/ml ; 0.000000158 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-1.95
Solubility :	4.79 mg/ml ; 0.0114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.84

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅱ
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