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[ CAS No. 2172852-89-8 ] {[proInfo.proName]}

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Chemical Structure| 2172852-89-8
Chemical Structure| 2172852-89-8
Structure of 2172852-89-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2172852-89-8 ]

CAS No. :2172852-89-8 MDL No. :MFCD31619130
Formula : C7H12Cl2N2O Boiling Point : -
Linear Structure Formula :- InChI Key :PYEQOTUZYBLUTA-UHFFFAOYSA-N
M.W : 211.09 Pubchem ID :132472407
Synonyms :

Calculated chemistry of [ 2172852-89-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.33
TPSA : 48.14 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) : -6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.65
Log Po/w (WLOGP) : 2.0
Log Po/w (MLOGP) : 0.66
Log Po/w (SILICOS-IT) : 0.93
Consensus Log Po/w : 1.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.791 mg/ml ; 0.00375 mol/l
Class : Soluble
Log S (Ali) : -2.27
Solubility : 1.12 mg/ml ; 0.00532 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.17
Solubility : 1.43 mg/ml ; 0.00678 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 2172852-89-8 ]

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