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[ CAS No. 1849313-91-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1849313-91-2
Chemical Structure| 1849313-91-2
Chemical Structure| 1849313-91-2
Structure of 1849313-91-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1849313-91-2 ]

CAS No. :1849313-91-2 MDL No. :MFCD29972349
Formula : C8H9N3 Boiling Point : -
Linear Structure Formula :- InChI Key :PLZCBGHQYSALLP-UHFFFAOYSA-N
M.W : 147.18 Pubchem ID :116998351
Synonyms :

Calculated chemistry of [ 1849313-91-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.05
TPSA : 49.57 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 0.82
Log Po/w (WLOGP) : 1.28
Log Po/w (MLOGP) : -0.01
Log Po/w (SILICOS-IT) : 1.45
Consensus Log Po/w : 1.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.61
Solubility : 3.64 mg/ml ; 0.0247 mol/l
Class : Very soluble
Log S (Ali) : -1.44
Solubility : 5.31 mg/ml ; 0.0361 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.54
Solubility : 0.424 mg/ml ; 0.00288 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 1849313-91-2 ]

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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