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[ CAS No. 66717-58-6 ] {[proInfo.proName]}

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Chemical Structure| 66717-58-6
Chemical Structure| 66717-58-6
Structure of 66717-58-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 66717-58-6 ]

CAS No. :66717-58-6 MDL No. :MFCD26142241
Formula : C7H11ClN4 Boiling Point : -
Linear Structure Formula :- InChI Key :NALOATHCWHOMCS-UHFFFAOYSA-N
M.W :186.64 Pubchem ID :22125532
Synonyms :

Calculated chemistry of [ 66717-58-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 4.0
Molar Refractivity : 53.48
TPSA : 101.91 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) : -7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.37
Log Po/w (WLOGP) : 0.95
Log Po/w (MLOGP) : 0.74
Log Po/w (SILICOS-IT) : -0.33
Consensus Log Po/w : 0.35

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.53
Solubility : 5.45 mg/ml ; 0.0292 mol/l
Class : Very soluble
Log S (Ali) : -2.08
Solubility : 1.57 mg/ml ; 0.00841 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.4
Solubility : 7.52 mg/ml ; 0.0403 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.18

Safety of [ 66717-58-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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