2-(6-Chloro-1H-benzo[d][1,2,3]triazol-1-yl)-1,1,3,3-tetramethyluronium hexafluorophosphate(V)

Introduction

CAS No. :	330645-87-9	MDL No. :	MFCD04973268
Formula :	C11H15ClF6N5OP	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZHHGTMQHUWDEJF-UHFFFAOYSA-N
M.W :	413.69	Pubchem ID :	42624899
Synonyms :	O-(6-Chlorobenzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate	Chemical Name :	2-(6-Chloro-1H-benzo[d][1,2,3]triazol-1-yl)-1,1,3,3-tetramethyluronium hexafluorophosphate(V)

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	84.03
TPSA :	67.85 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.87
Log Po/w (WLOGP) :	7.53
Log Po/w (MLOGP) :	3.63
Log Po/w (SILICOS-IT) :	-1.18
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.17
Solubility :	0.000279 mg/ml ; 0.000000674 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.07
Solubility :	0.0000354 mg/ml ; 0.0000000856 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-2.65
Solubility :	0.922 mg/ml ; 0.00223 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.5

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P240-P241-P280-P370+P378	UN#:	1325
Hazard Statements:	H228	Packing Group:	Ⅱ
GHS Pictogram:

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