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[ CAS No. 942069-73-0 ] {[proInfo.proName]}

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Chemical Structure| 942069-73-0
Chemical Structure| 942069-73-0
Structure of 942069-73-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 942069-73-0 ]

CAS No. :942069-73-0 MDL No. :MFCD12407205
Formula : C13H17BCl2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SZTBWTOKHBQRKC-UHFFFAOYSA-N
M.W : 286.99 Pubchem ID :53217164
Synonyms :

Calculated chemistry of [ 942069-73-0 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.54
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 77.9
TPSA : 18.46 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) : -4.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.53
Log Po/w (WLOGP) : 3.6
Log Po/w (MLOGP) : 3.07
Log Po/w (SILICOS-IT) : 3.6
Consensus Log Po/w : 2.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.65
Solubility : 0.00637 mg/ml ; 0.0000222 mol/l
Class : Moderately soluble
Log S (Ali) : -4.64
Solubility : 0.00658 mg/ml ; 0.0000229 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.61
Solubility : 0.000704 mg/ml ; 0.00000245 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.89

Safety of [ 942069-73-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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