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[ CAS No. 1272758-31-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1272758-31-2
Chemical Structure| 1272758-31-2
Chemical Structure| 1272758-31-2
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Product Details of [ 1272758-31-2 ]

CAS No. :1272758-31-2 MDL No. :MFCD18711604
Formula : C13H17N3O Boiling Point : -
Linear Structure Formula :- InChI Key :RZMAAQXNIHFKQU-UHFFFAOYSA-N
M.W : 231.29 Pubchem ID :57415662
Synonyms :

Calculated chemistry of [ 1272758-31-2 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 77.06
TPSA : 44.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.18
Log Po/w (XLOGP3) : 0.67
Log Po/w (WLOGP) : -0.44
Log Po/w (MLOGP) : 1.27
Log Po/w (SILICOS-IT) : 1.28
Consensus Log Po/w : 0.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.89
Solubility : 2.97 mg/ml ; 0.0128 mol/l
Class : Very soluble
Log S (Ali) : -1.18
Solubility : 15.3 mg/ml ; 0.0663 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.66
Solubility : 0.0505 mg/ml ; 0.000218 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.55

Safety of [ 1272758-31-2 ]

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