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[ CAS No. 913835-71-9 ] {[proInfo.proName]}

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Chemical Structure| 913835-71-9
Chemical Structure| 913835-71-9
Structure of 913835-71-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 913835-71-9 ]

CAS No. :913835-71-9 MDL No. :MFCD08689478
Formula : C6H6BClO3 Boiling Point : -
Linear Structure Formula :- InChI Key :SLAPQAZQRNMJLC-UHFFFAOYSA-N
M.W : 172.37 Pubchem ID :44119342
Synonyms :

Calculated chemistry of [ 913835-71-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 43.3
TPSA : 60.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.1
Log Po/w (WLOGP) : -0.27
Log Po/w (MLOGP) : 0.27
Log Po/w (SILICOS-IT) : -0.55
Consensus Log Po/w : 0.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.94
Solubility : 1.98 mg/ml ; 0.0115 mol/l
Class : Very soluble
Log S (Ali) : -1.97
Solubility : 1.86 mg/ml ; 0.0108 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.32
Solubility : 8.16 mg/ml ; 0.0473 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 913835-71-9 ]

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