((1H-Benzo[d][1,2,3]triazol-1-yl)oxy)tri(pyrrolidin-1-yl)phosphonium hexafluorophosphate(V)

Introduction

CAS No. :	128625-52-5	MDL No. :	MFCD00077411
Formula :	C18H28F6N6OP2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VIAFLMPQBHAMLI-UHFFFAOYSA-N
M.W :	520.39	Pubchem ID :	2724699
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
Num. H-bond acceptors :	12.0
Num. H-bond donors :	0.0
Molar Refractivity :	129.54
TPSA :	76.84 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.81
Log Po/w (WLOGP) :	7.59
Log Po/w (MLOGP) :	4.06
Log Po/w (SILICOS-IT) :	-0.1
Consensus Log Po/w :	3.67

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.23
Solubility :	0.0000307 mg/ml ; 0.0000000591 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.23
Solubility :	0.00000305 mg/ml ; 0.0000000059 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-2.85
Solubility :	0.742 mg/ml ; 0.00143 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.61

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P391-P501	UN#:	3077
Hazard Statements:	H302-H315-H317-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

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