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[ CAS No. 1072945-02-8 ]

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Chemical Structure| 1072945-02-8
Chemical Structure| 1072945-02-8
Structure of 1072945-02-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1072945-02-8 ]

CAS No. :1072945-02-8 MDL No. :MFCD11504961
Formula : C14H19BO4 Boiling Point : -
Linear Structure Formula :- InChI Key :XQNYGTSLIDQFRG-UHFFFAOYSA-N
M.W :262.11 Pubchem ID :46739180
Synonyms :

Calculated chemistry of [ 1072945-02-8 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 74.46
TPSA : 55.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.37
Log Po/w (WLOGP) : 1.61
Log Po/w (MLOGP) : 1.27
Log Po/w (SILICOS-IT) : 1.63
Consensus Log Po/w : 1.38

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.99
Solubility : 0.266 mg/ml ; 0.00101 mol/l
Class : Soluble
Log S (Ali) : -3.18
Solubility : 0.173 mg/ml ; 0.000658 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.78
Solubility : 0.0437 mg/ml ; 0.000167 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.09

Safety of [ 1072945-02-8 ]

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