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[ CAS No. 858269-13-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 858269-13-3
Chemical Structure| 858269-13-3
Chemical Structure| 858269-13-3
Structure of 858269-13-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 858269-13-3 ]

CAS No. :858269-13-3 MDL No. :MFCD14585039
Formula : C6H6ClN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VAMYEORYRWNWDD-UHFFFAOYSA-N
M.W :187.58 Pubchem ID :49758011
Synonyms :

Calculated chemistry of [ 858269-13-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.73
TPSA : 78.1 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) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : 1.22
Log Po/w (WLOGP) : 0.51
Log Po/w (MLOGP) : -0.01
Log Po/w (SILICOS-IT) : 0.69
Consensus Log Po/w : 0.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.01
Solubility : 1.83 mg/ml ; 0.00978 mol/l
Class : Soluble
Log S (Ali) : -2.46
Solubility : 0.654 mg/ml ; 0.00349 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.99
Solubility : 1.93 mg/ml ; 0.0103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 858269-13-3 ]

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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