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[ CAS No. 1228458-46-5 ] {[proInfo.proName]}

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Chemical Structure| 1228458-46-5
Chemical Structure| 1228458-46-5
Structure of 1228458-46-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1228458-46-5 ]

CAS No. :1228458-46-5 MDL No. :MFCD18383634
Formula : C16H19BO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MHASLDKIIDDISL-UHFFFAOYSA-N
M.W : 254.13 Pubchem ID :131870732
Synonyms :

Calculated chemistry of [ 1228458-46-5 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 80.97
TPSA : 40.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.12
Log Po/w (WLOGP) : 2.33
Log Po/w (MLOGP) : 2.92
Log Po/w (SILICOS-IT) : 2.15
Consensus Log Po/w : 2.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.28
Solubility : 0.0133 mg/ml ; 0.0000524 mol/l
Class : Moderately soluble
Log S (Ali) : -4.68
Solubility : 0.00536 mg/ml ; 0.0000211 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.02
Solubility : 0.00243 mg/ml ; 0.00000955 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.23

Safety of [ 1228458-46-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338-P304+P340-P405-P501 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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