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[ CAS No. 1785629-71-1 ]

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Chemical Structure| 1785629-71-1
Chemical Structure| 1785629-71-1
Structure of 1785629-71-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1785629-71-1 ]

CAS No. :1785629-71-1 MDL No. :MFCD28654766
Formula : C7H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :N/A
M.W :138.17 g/mol Pubchem ID :84648339
Synonyms :

Calculated chemistry of of [ 1785629-71-1 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.57
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.12
TPSA : 38.05 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) : -7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.04
Log Po/w (XLOGP3) : -0.24
Log Po/w (WLOGP) : 0.19
Log Po/w (MLOGP) : -0.21
Log Po/w (SILICOS-IT) : 0.48
Consensus Log Po/w : 0.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.92
Solubility : 16.8 mg/ml ; 0.121 mol/l
Class : Very soluble
Log S (Ali) : -0.1
Solubility : 109.0 mg/ml ; 0.792 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.68
Solubility : 28.6 mg/ml ; 0.207 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.41

Safety of [ 1785629-71-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:
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