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[ CAS No. 148839-33-2 ] {[proInfo.proName]}

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Chemical Structure| 148839-33-2
Chemical Structure| 148839-33-2
Structure of 148839-33-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 148839-33-2 ]

CAS No. :148839-33-2 MDL No. :MFCD03411939
Formula : C7H8BClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QWTHTSAWMJFMOV-UHFFFAOYSA-N
M.W : 170.40 Pubchem ID :2773336
Synonyms :

Calculated chemistry of [ 148839-33-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.24
TPSA : 40.46 ?2

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 : No
Log Kp (skin permeation) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.82
Log Po/w (WLOGP) : 0.33
Log Po/w (MLOGP) : 1.21
Log Po/w (SILICOS-IT) : 0.34
Consensus Log Po/w : 0.74

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 : 0.709 mg/ml ; 0.00416 mol/l
Class : Soluble
Log S (Ali) : -2.29
Solubility : 0.875 mg/ml ; 0.00513 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.29
Solubility : 0.882 mg/ml ; 0.00518 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 148839-33-2 ]

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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