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[ CAS No. 1825395-08-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1825395-08-1
Chemical Structure| 1825395-08-1
Chemical Structure| 1825395-08-1
Structure of 1825395-08-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1825395-08-1 ]

CAS No. :1825395-08-1 MDL No. :MFCD29044852
Formula : C9H7ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VLYUPRNNFYDULI-UHFFFAOYSA-N
M.W : 210.62 Pubchem ID :92042924
Synonyms :

Calculated chemistry of [ 1825395-08-1 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.48
TPSA : 43.6 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) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 1.54
Log Po/w (WLOGP) : 1.77
Log Po/w (MLOGP) : 1.88
Log Po/w (SILICOS-IT) : 1.39
Consensus Log Po/w : 1.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.46
Solubility : 0.731 mg/ml ; 0.00347 mol/l
Class : Soluble
Log S (Ali) : -2.06
Solubility : 1.81 mg/ml ; 0.00861 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.79
Solubility : 0.346 mg/ml ; 0.00164 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 1825395-08-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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