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[ CAS No. 480424-55-3 ] {[proInfo.proName]}

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Chemical Structure| 480424-55-3
Chemical Structure| 480424-55-3
Structure of 480424-55-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 480424-55-3 ]

CAS No. :480424-55-3 MDL No. :MFCD08276750
Formula : C9H11BO4 Boiling Point : -
Linear Structure Formula :- InChI Key :WDUHXJSEZPXEFU-UHFFFAOYSA-N
M.W : 193.99 Pubchem ID :16217236
Synonyms :

Calculated chemistry of [ 480424-55-3 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.11
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) : -7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.62
Log Po/w (WLOGP) : -0.5
Log Po/w (MLOGP) : -0.29
Log Po/w (SILICOS-IT) : -0.1
Consensus Log Po/w : -0.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.55
Solubility : 5.44 mg/ml ; 0.028 mol/l
Class : Very soluble
Log S (Ali) : -1.6
Solubility : 4.91 mg/ml ; 0.0253 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.75
Solubility : 3.41 mg/ml ; 0.0176 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 480424-55-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:
Same Skeleton Products
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