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[ CAS No. 441074-81-3 ] {[proInfo.proName]}

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Chemical Structure| 441074-81-3
Chemical Structure| 441074-81-3
Structure of 441074-81-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 441074-81-3 ]

CAS No. :441074-81-3 MDL No. :MFCD11865391
Formula : C8H10ClF2N Boiling Point : -
Linear Structure Formula :- InChI Key :KRYCUFKROCITGA-NUBCRITNSA-N
M.W : 193.62 Pubchem ID :45072357
Synonyms :

Calculated chemistry of [ 441074-81-3 ]

Physicochemical Properties

Num. heavy atoms : 12
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 : 45.8
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) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.18
Log Po/w (WLOGP) : 3.3
Log Po/w (MLOGP) : 3.03
Log Po/w (SILICOS-IT) : 2.43
Consensus Log Po/w : 2.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.72
Solubility : 0.371 mg/ml ; 0.00191 mol/l
Class : Soluble
Log S (Ali) : -2.36
Solubility : 0.846 mg/ml ; 0.00437 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.02
Solubility : 0.185 mg/ml ; 0.000957 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 441074-81-3 ]

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