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[ CAS No. 851335-09-6 ] {[proInfo.proName]}

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Chemical Structure| 851335-09-6
Chemical Structure| 851335-09-6
Structure of 851335-09-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 851335-09-6 ]

CAS No. :851335-09-6 MDL No. :MFCD07363763
Formula : C7H6BClO4 Boiling Point : -
Linear Structure Formula :- InChI Key :FYDHSNLXZRGWFU-UHFFFAOYSA-N
M.W : 200.38 Pubchem ID :17750227
Synonyms :

Calculated chemistry of [ 851335-09-6 ]      Expand+

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 : 3.0
Molar Refractivity : 48.24
TPSA : 77.76 ?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) : -6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.98
Log Po/w (WLOGP) : -0.28
Log Po/w (MLOGP) : 0.47
Log Po/w (SILICOS-IT) : -0.68
Consensus Log Po/w : 0.1

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.91
Solubility : 2.47 mg/ml ; 0.0123 mol/l
Class : Very soluble
Log S (Ali) : -2.2
Solubility : 1.26 mg/ml ; 0.00629 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.28
Solubility : 10.4 mg/ml ; 0.0521 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 851335-09-6 ]

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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