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[ CAS No. 20870-91-1 ] {[proInfo.proName]}

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Chemical Structure| 20870-91-1
Chemical Structure| 20870-91-1
Structure of 20870-91-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 20870-91-1 ]

CAS No. :20870-91-1 MDL No. :MFCD09702413
Formula : C9H10N2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZGLUKQQSWABKDH-UHFFFAOYSA-N
M.W : 162.19 Pubchem ID :22692470
Synonyms :

Calculated chemistry of [ 20870-91-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.04
TPSA : 46.33 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) : -7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : 0.27
Log Po/w (WLOGP) : 0.41
Log Po/w (MLOGP) : 0.84
Log Po/w (SILICOS-IT) : 0.99
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) : -1.39
Solubility : 6.67 mg/ml ; 0.0411 mol/l
Class : Very soluble
Log S (Ali) : -0.8
Solubility : 25.5 mg/ml ; 0.157 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.19
Solubility : 1.04 mg/ml ; 0.00644 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 20870-91-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:
GHS Pictogram:
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