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[ CAS No. 102494-89-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 102494-89-3
Chemical Structure| 102494-89-3
Structure of 102494-89-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 102494-89-3 ]

CAS No. :102494-89-3 MDL No. :MFCD22380370
Formula : C9H15Cl2N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :MTCUVYRXCYLJPP-UHFFFAOYSA-N
M.W : 268.14 Pubchem ID :118798239
Synonyms :

Calculated chemistry of [ 102494-89-3 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 69.28
TPSA : 83.87 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.16
Log Po/w (WLOGP) : 2.1
Log Po/w (MLOGP) : 0.76
Log Po/w (SILICOS-IT) : -0.81
Consensus Log Po/w : 0.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.81
Solubility : 0.415 mg/ml ; 0.00155 mol/l
Class : Soluble
Log S (Ali) : -3.55
Solubility : 0.0749 mg/ml ; 0.000279 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.549 mg/ml ; 0.00205 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.06

Safety of [ 102494-89-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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