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[ CAS No. 925911-61-1 ]

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Chemical Structure| 925911-61-1
Chemical Structure| 925911-61-1
Structure of 925911-61-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 925911-61-1 ]

CAS No. :925911-61-1 MDL No. :MFCD03095138
Formula : C6H4BClF2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HJOWOCFSNXZHQW-UHFFFAOYSA-N
M.W :192.36 Pubchem ID :4372776
Synonyms :

Calculated chemistry of [ 925911-61-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 41.19
TPSA : 40.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.65
Log Po/w (WLOGP) : 1.14
Log Po/w (MLOGP) : 1.75
Log Po/w (SILICOS-IT) : 0.8
Consensus Log Po/w : 1.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.38
Solubility : 0.809 mg/ml ; 0.00421 mol/l
Class : Soluble
Log S (Ali) : -2.11
Solubility : 1.48 mg/ml ; 0.00771 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.47
Solubility : 0.658 mg/ml ; 0.00342 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.14

Safety of [ 925911-61-1 ]

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