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[ CAS No. 2435-50-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2435-50-9
Chemical Structure| 2435-50-9
Structure of 2435-50-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2435-50-9 ]

CAS No. :2435-50-9 MDL No. :MFCD03789624
Formula : C5H4N2O Boiling Point : -
Linear Structure Formula :- InChI Key :OKULHRWWYCFJAB-UHFFFAOYSA-N
M.W : 108.10 Pubchem ID :11412355
Synonyms :

Calculated chemistry of [ 2435-50-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 27.42
TPSA : 42.85 ?2

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) : -7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.58
Log Po/w (XLOGP3) : -0.11
Log Po/w (WLOGP) : 0.29
Log Po/w (MLOGP) : -1.08
Log Po/w (SILICOS-IT) : 1.1
Consensus Log Po/w : 0.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.93
Solubility : 12.7 mg/ml ; 0.118 mol/l
Class : Very soluble
Log S (Ali) : -0.34
Solubility : 49.8 mg/ml ; 0.46 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.53
Solubility : 3.15 mg/ml ; 0.0292 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 2435-50-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P302+P352-P304+P340-P305+P351+P338-P312 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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