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[ CAS No. 957120-87-5 ] {[proInfo.proName]}

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Chemical Structure| 957120-87-5
Chemical Structure| 957120-87-5
Structure of 957120-87-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 957120-87-5 ]

CAS No. :957120-87-5 MDL No. :MFCD09800881
Formula : C7H4BCl2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :FFNJVSXDMXUODJ-UHFFFAOYSA-N
M.W : 215.83 Pubchem ID :44118593
Synonyms :

Calculated chemistry of [ 957120-87-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 51.0
TPSA : 64.25 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) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.8
Log Po/w (WLOGP) : 0.54
Log Po/w (MLOGP) : 0.83
Log Po/w (SILICOS-IT) : 0.55
Consensus Log Po/w : 0.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.59
Solubility : 0.558 mg/ml ; 0.00258 mol/l
Class : Soluble
Log S (Ali) : -2.77
Solubility : 0.368 mg/ml ; 0.0017 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.61
Solubility : 0.525 mg/ml ; 0.00243 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.15

Safety of [ 957120-87-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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