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[ CAS No. 550-99-2 ] {[proInfo.proName]}

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Chemical Structure| 550-99-2
Chemical Structure| 550-99-2
Structure of 550-99-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 550-99-2 ]

CAS No. :550-99-2 MDL No. :MFCD00012554
Formula : C14H15ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 246.74 Pubchem ID :-
Synonyms :
Chemical Name :2-(Naphthalen-1-ylmethyl)-4,5-dihydro-1H-imidazole hydrochloride

Calculated chemistry of [ 550-99-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.21
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 81.91
TPSA : 24.39 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.87
Log Po/w (WLOGP) : 2.42
Log Po/w (MLOGP) : 3.05
Log Po/w (SILICOS-IT) : 4.0
Consensus Log Po/w : 2.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.48
Solubility : 0.0815 mg/ml ; 0.00033 mol/l
Class : Soluble
Log S (Ali) : -3.04
Solubility : 0.224 mg/ml ; 0.000909 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.4
Solubility : 0.000985 mg/ml ; 0.00000399 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.62

Safety of [ 550-99-2 ]

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:
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