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[ CAS No. 517918-82-0 ] {[proInfo.proName]}

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Chemical Structure| 517918-82-0
Chemical Structure| 517918-82-0
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Product Details of [ 517918-82-0 ]

CAS No. :517918-82-0 MDL No. :MFCD05864562
Formula : C10H13N3O Boiling Point : -
Linear Structure Formula :- InChI Key :BKKKYVAWUMMSGU-UHFFFAOYSA-N
M.W : 191.23 Pubchem ID :40428296
Synonyms :

Calculated chemistry of [ 517918-82-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.89
TPSA : 49.57 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) : -7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 0.39
Log Po/w (WLOGP) : 0.39
Log Po/w (MLOGP) : 1.1
Log Po/w (SILICOS-IT) : 0.23
Consensus Log Po/w : 0.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.52
Solubility : 5.74 mg/ml ; 0.03 mol/l
Class : Very soluble
Log S (Ali) : -1.0
Solubility : 19.3 mg/ml ; 0.101 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.82
Solubility : 2.89 mg/ml ; 0.0151 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 517918-82-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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