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[ CAS No. 771465-40-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 771465-40-8
Chemical Structure| 771465-40-8
Chemical Structure| 771465-40-8
Structure of 771465-40-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 771465-40-8 ]

CAS No. :771465-40-8 MDL No. :MFCD06761826
Formula : C8H9F2N Boiling Point : -
Linear Structure Formula :- InChI Key :XTIXPIMMHGCRJD-RXMQYKEDSA-N
M.W : 157.16 Pubchem ID :40424778
Synonyms :

Calculated chemistry of [ 771465-40-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.84
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 2.5
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 2.43
Consensus Log Po/w : 2.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.02
Solubility : 1.5 mg/ml ; 0.00952 mol/l
Class : Soluble
Log S (Ali) : -1.53
Solubility : 4.64 mg/ml ; 0.0295 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.02
Solubility : 0.15 mg/ml ; 0.000957 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 771465-40-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:
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