2-Chloro-1,3-dimethyl-4,5-dihydro-1H-imidazol-3-ium hexafluorophosphate(V)

Introduction

CAS No. :	101385-69-7	MDL No. :	MFCD00191914
Formula :	C5H10ClF6N2P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CNAKHAGVVMOXFE-UHFFFAOYSA-N
M.W :	278.56	Pubchem ID :	16211675
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	0
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.28
TPSA :	19.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.6
Log Po/w (WLOGP) :	5.31
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	2.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.84
Solubility :	0.0407 mg/ml ; 0.000146 mol/l
Class :	Soluble
Log S (Ali) :	-3.7
Solubility :	0.0551 mg/ml ; 0.000198 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.44
Solubility :	10.1 mg/ml ; 0.0363 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.33

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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