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[ CAS No. 359867-35-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 359867-35-9
Chemical Structure| 359867-35-9
Chemical Structure| 359867-35-9
Structure of 359867-35-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 359867-35-9 ]

CAS No. :359867-35-9 MDL No. :MFCD14607822
Formula : C7H13N3O Boiling Point : -
Linear Structure Formula :- InChI Key :BROXQDABYJKKCG-UHFFFAOYSA-N
M.W : 155.20 Pubchem ID :23497528
Synonyms :

Calculated chemistry of [ 359867-35-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.57
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.22
TPSA : 64.07 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) : -6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.52
Log Po/w (XLOGP3) : 0.75
Log Po/w (WLOGP) : 0.93
Log Po/w (MLOGP) : 0.69
Log Po/w (SILICOS-IT) : -0.26
Consensus Log Po/w : 0.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.55
Solubility : 4.42 mg/ml ; 0.0285 mol/l
Class : Very soluble
Log S (Ali) : -1.67
Solubility : 3.28 mg/ml ; 0.0211 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.67
Solubility : 33.1 mg/ml ; 0.213 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.07

Safety of [ 359867-35-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:
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