1,3-Di(adamantan-1-yl)-4,5-dihydro-1H-imidazol-3-ium chloride

Introduction

CAS No. :	871126-33-9	MDL No. :	MFCD17013973
Formula :	C23H35ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UORHXHKRFBPWRY-UHFFFAOYSA-M
M.W :	374.99	Pubchem ID :	66809674
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.96
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	118.69
TPSA :	6.25 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) :	-4.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.1
Log Po/w (XLOGP3) :	5.39
Log Po/w (WLOGP) :	0.52
Log Po/w (MLOGP) :	5.61
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.43
Solubility :	0.0014 mg/ml ; 0.00000373 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.28
Solubility :	0.00199 mg/ml ; 0.0000053 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.96
Solubility :	0.0408 mg/ml ; 0.000109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.92

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
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