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[ CAS No. 757184-60-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 757184-60-4
Chemical Structure| 757184-60-4
Chemical Structure| 757184-60-4
Structure of 757184-60-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 757184-60-4 ]

CAS No. :757184-60-4 MDL No. :N/A
Formula : C8H9ClN4 Boiling Point : -
Linear Structure Formula :- InChI Key :UQDRLHZGBGOWMC-UHFFFAOYSA-N
M.W : 196.64 Pubchem ID :10988147
Synonyms :

Calculated chemistry of [ 757184-60-4 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.38
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.27
TPSA : 54.46 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) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 2.25
Log Po/w (WLOGP) : 1.96
Log Po/w (MLOGP) : 0.98
Log Po/w (SILICOS-IT) : 2.72
Consensus Log Po/w : 1.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.86
Solubility : 0.273 mg/ml ; 0.00139 mol/l
Class : Soluble
Log S (Ali) : -3.03
Solubility : 0.184 mg/ml ; 0.000934 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.98
Solubility : 0.0204 mg/ml ; 0.000104 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.19

Safety of [ 757184-60-4 ]

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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