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[ CAS No. 1001108-72-0 ] {[proInfo.proName]}

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Chemical Structure| 1001108-72-0
Chemical Structure| 1001108-72-0
Structure of 1001108-72-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1001108-72-0 ]

CAS No. :1001108-72-0 MDL No. :MFCD28808811
Formula : C10H13BO4 Boiling Point : -
Linear Structure Formula :- InChI Key :BBJDDIWYJZQUHT-UHFFFAOYSA-N
M.W :208.02 Pubchem ID :68736092
Synonyms :

Calculated chemistry of [ 1001108-72-0 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 56.94
TPSA : 66.76 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) : -6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.91
Log Po/w (WLOGP) : -0.53
Log Po/w (MLOGP) : 0.55
Log Po/w (SILICOS-IT) : -0.16
Consensus Log Po/w : 0.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.67
Solubility : 4.46 mg/ml ; 0.0214 mol/l
Class : Very soluble
Log S (Ali) : -1.9
Solubility : 2.63 mg/ml ; 0.0127 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.18
Solubility : 1.37 mg/ml ; 0.00659 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 1001108-72-0 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:
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