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[ CAS No. 21901-34-8 ] {[proInfo.proName]}

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Chemical Structure| 21901-34-8
Chemical Structure| 21901-34-8
Structure of 21901-34-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 21901-34-8 ]

CAS No. :21901-34-8 MDL No. :MFCD03095073
Formula : C6H6N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :FPTYZBDNBMVYCL-UHFFFAOYSA-N
M.W : 154.12 Pubchem ID :89097
Synonyms :

Calculated chemistry of [ 21901-34-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.85
TPSA : 78.68 ?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) : -7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.91
Log Po/w (XLOGP3) : 0.13
Log Po/w (WLOGP) : 0.59
Log Po/w (MLOGP) : -0.51
Log Po/w (SILICOS-IT) : -0.19
Consensus Log Po/w : 0.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.22
Solubility : 9.39 mg/ml ; 0.0609 mol/l
Class : Very soluble
Log S (Ali) : -1.34
Solubility : 7.07 mg/ml ; 0.0459 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.69
Solubility : 3.18 mg/ml ; 0.0207 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 21901-34-8 ]

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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