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[ CAS No. 1098069-37-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1098069-37-4
Chemical Structure| 1098069-37-4
Chemical Structure| 1098069-37-4
Structure of 1098069-37-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1098069-37-4 ]

CAS No. :1098069-37-4 MDL No. :MFCD18703073
Formula : C9H9F4N Boiling Point : -
Linear Structure Formula :- InChI Key :CYBTYBCFSPUKPL-UHFFFAOYSA-N
M.W :207.17 Pubchem ID :18543066
Synonyms :

Calculated chemistry of [ 1098069-37-4 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.88
TPSA : 26.02 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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 2.17
Log Po/w (WLOGP) : 4.11
Log Po/w (MLOGP) : 3.32
Log Po/w (SILICOS-IT) : 3.06
Consensus Log Po/w : 2.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.68
Solubility : 0.436 mg/ml ; 0.00211 mol/l
Class : Soluble
Log S (Ali) : -2.35
Solubility : 0.927 mg/ml ; 0.00447 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.65
Solubility : 0.0468 mg/ml ; 0.000226 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.17

Safety of [ 1098069-37-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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