Benzyltrimethylammonium dichloroiodate

Introduction

CAS No. :	114971-52-7	MDL No. :	MFCD00075259
Formula :	C10H16Cl2IN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PPDJNZTUDFPAHX-UHFFFAOYSA-N
M.W :	348.05	Pubchem ID :	2724680
Synonyms :	Trimethylbenzylammonium dichloroiodide	Chemical Name :	Benzyltrimethylammonium dichloroiodate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.93
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.05
Log Po/w (XLOGP3) :	-0.51
Log Po/w (WLOGP) :	0.12
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	-0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	4.79 mg/ml ; 0.0137 mol/l
Class :	Very soluble
Log S (Ali) :	0.98
Solubility :	3310.0 mg/ml ; 9.51 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-4.0
Solubility :	0.0348 mg/ml ; 0.0001 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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