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[ CAS No. 1218790-67-0 ] {[proInfo.proName]}

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Chemical Structure| 1218790-67-0
Chemical Structure| 1218790-67-0
Structure of 1218790-67-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1218790-67-0 ]

CAS No. :1218790-67-0 MDL No. :MFCD15143471
Formula : C9H11BF3NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :AJWYDUFNUDIURV-UHFFFAOYSA-N
M.W : 248.99 Pubchem ID :53216371
Synonyms :

Calculated chemistry of [ 1218790-67-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.44
Num. rotatable bonds : 4
Num. H-bond acceptors : 7.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.17
TPSA : 62.58 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.74
Log Po/w (WLOGP) : 1.72
Log Po/w (MLOGP) : 0.53
Log Po/w (SILICOS-IT) : 0.37
Consensus Log Po/w : 0.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.48
Solubility : 0.83 mg/ml ; 0.00333 mol/l
Class : Soluble
Log S (Ali) : -2.67
Solubility : 0.531 mg/ml ; 0.00213 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.37
Solubility : 1.06 mg/ml ; 0.00426 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.66

Safety of [ 1218790-67-0 ]

Signal Word:Warning Class:
Precautionary Statements:P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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