2-(4-(tert-Butyl)-2,6-dimethylbenzyl)-4,5-dihydro-1H-imidazole hydrochloride

Introduction

CAS No. :	1218-35-5	MDL No. :	MFCD00238707
Formula :	C16H25ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YGWFCQYETHJKNX-UHFFFAOYSA-N
M.W :	280.84	Pubchem ID :	5282386
Synonyms :	Xylometazoline (hydrochloride);Xylometazoline hydrochloride	Chemical Name :	2-(4-(tert-Butyl)-2,6-dimethylbenzyl)-4,5-dihydro-1H-imidazole hydrochloride

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	93.61
TPSA :	24.39 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.02
Log Po/w (WLOGP) :	3.19
Log Po/w (MLOGP) :	3.75
Log Po/w (SILICOS-IT) :	5.16
Consensus Log Po/w :	3.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.15
Solubility :	0.0199 mg/ml ; 0.0000709 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.23
Solubility :	0.0163 mg/ml ; 0.0000582 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.71
Solubility :	0.00055 mg/ml ; 0.00000196 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.99

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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