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[ CAS No. 1404192-13-7 ] {[proInfo.proName]}

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Chemical Structure| 1404192-13-7
Chemical Structure| 1404192-13-7
Structure of 1404192-13-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1404192-13-7 ]

CAS No. :1404192-13-7 MDL No. :MFCD21602919
Formula : C12H19N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FWWDYRPLICJLGT-UHFFFAOYSA-N
M.W : 237.30 Pubchem ID :71301871
Synonyms :

Calculated chemistry of [ 1404192-13-7 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.67
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 68.75
TPSA : 58.48 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) : -6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.55
Log Po/w (XLOGP3) : 1.39
Log Po/w (WLOGP) : 0.7
Log Po/w (MLOGP) : 0.94
Log Po/w (SILICOS-IT) : 1.25
Consensus Log Po/w : 1.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.18
Solubility : 1.55 mg/ml ; 0.00654 mol/l
Class : Soluble
Log S (Ali) : -2.22
Solubility : 1.42 mg/ml ; 0.006 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.52
Solubility : 0.723 mg/ml ; 0.00305 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.88

Safety of [ 1404192-13-7 ]

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