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[ CAS No. 1621019-96-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1621019-96-2
Chemical Structure| 1621019-96-2
Structure of 1621019-96-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1621019-96-2 ]

CAS No. :1621019-96-2 MDL No. :MFCD28411687
Formula : C28H24BF4N Boiling Point : -
Linear Structure Formula :- InChI Key :LGNMSOXRNBFBGX-UHFFFAOYSA-N
M.W : 461.30 Pubchem ID :74766000
Synonyms :

Calculated chemistry of [ 1621019-96-2 ]

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 26
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 135.64
TPSA : 3.88 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -1.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 10.26
Log Po/w (WLOGP) : 9.84
Log Po/w (MLOGP) : 6.68
Log Po/w (SILICOS-IT) : 7.29
Consensus Log Po/w : 6.81

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -9.6
Solubility : 0.000000116 mg/ml ; 0.0000000003 mol/l
Class : Poorly soluble
Log S (Ali) : -10.28
Solubility : 0.0000000242 mg/ml ; 0.0000000001 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -10.69
Solubility : 0.0000000094 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.83

Safety of [ 1621019-96-2 ]

Signal Word:Warning Class:
Precautionary Statements:P302+P352-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
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