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[ CAS No. 82924-85-4 ] {[proInfo.proName]}

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Chemical Structure| 82924-85-4
Chemical Structure| 82924-85-4
Structure of 82924-85-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 82924-85-4 ]

CAS No. :82924-85-4 MDL No. :MFCD31615665
Formula : C11H16ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :HJZZVVJCAXPAQA-UHFFFAOYSA-N
M.W : 213.70 Pubchem ID :14230282
Synonyms :

Calculated chemistry of [ 82924-85-4 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.05
TPSA : 21.26 Ų

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) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.5
Log Po/w (WLOGP) : 2.0
Log Po/w (MLOGP) : 2.01
Log Po/w (SILICOS-IT) : 2.45
Consensus Log Po/w : 1.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.99
Solubility : 0.218 mg/ml ; 0.00102 mol/l
Class : Soluble
Log S (Ali) : -2.59
Solubility : 0.547 mg/ml ; 0.00256 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.56
Solubility : 0.0587 mg/ml ; 0.000275 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.2

Safety of [ 82924-85-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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