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[ CAS No. 325786-27-4 ] {[proInfo.proName]}

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Chemical Structure| 325786-27-4
Chemical Structure| 325786-27-4
Structure of 325786-27-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 325786-27-4 ]

CAS No. :325786-27-4 MDL No. :MFCD22572295
Formula : C7H5BClFO3 Boiling Point : -
Linear Structure Formula :- InChI Key :OOTMYKBNPFCNBY-UHFFFAOYSA-N
M.W : 202.38 Pubchem ID :130053639
Synonyms :

Calculated chemistry of [ 325786-27-4 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.62
TPSA : 57.53 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 : No
Log Kp (skin permeation) : -6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.02
Log Po/w (WLOGP) : 0.39
Log Po/w (MLOGP) : 0.67
Log Po/w (SILICOS-IT) : 0.51
Consensus Log Po/w : 0.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.95
Solubility : 2.29 mg/ml ; 0.0113 mol/l
Class : Very soluble
Log S (Ali) : -1.82
Solubility : 3.08 mg/ml ; 0.0152 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.14
Solubility : 1.47 mg/ml ; 0.00728 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 325786-27-4 ]

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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