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[ CAS No. 1249354-09-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1249354-09-3
Chemical Structure| 1249354-09-3
Chemical Structure| 1249354-09-3
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Product Details of [ 1249354-09-3 ]

CAS No. :1249354-09-3 MDL No. :MFCD16112515
Formula : C8H13N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XZWYTSIHYNHIIB-UHFFFAOYSA-N
M.W : 183.21 Pubchem ID :61800706
Synonyms :

Calculated chemistry of [ 1249354-09-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.95
TPSA : 70.14 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) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 1.17
Log Po/w (WLOGP) : 0.5
Log Po/w (MLOGP) : 0.1
Log Po/w (SILICOS-IT) : 0.26
Consensus Log Po/w : 0.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.8
Solubility : 2.91 mg/ml ; 0.0159 mol/l
Class : Very soluble
Log S (Ali) : -2.24
Solubility : 1.06 mg/ml ; 0.00578 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.31
Solubility : 9.04 mg/ml ; 0.0493 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.33

Safety of [ 1249354-09-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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