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[ CAS No. 860258-05-5 ]

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3d Animation Molecule Structure of 860258-05-5
Chemical Structure| 860258-05-5
Chemical Structure| 860258-05-5
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Product Details of [ 860258-05-5 ]

CAS No. :860258-05-5 MDL No. :MFCD09991758
Formula : C8H9N3 Boiling Point : -
Linear Structure Formula :- InChI Key :VCSZXPZQTJFSBD-UHFFFAOYSA-N
M.W :147.18 Pubchem ID :28478018
Synonyms :

Calculated chemistry of [ 860258-05-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.56
TPSA : 43.32 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) : -6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 1.48
Log Po/w (WLOGP) : 1.23
Log Po/w (MLOGP) : 0.44
Log Po/w (SILICOS-IT) : 0.68
Consensus Log Po/w : 1.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 0.754 mg/ml ; 0.00512 mol/l
Class : Soluble
Log S (Ali) : -2.0
Solubility : 1.48 mg/ml ; 0.0101 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.09
Solubility : 1.19 mg/ml ; 0.00807 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 860258-05-5 ]

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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