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[ CAS No. 1628794-75-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1628794-75-1
Chemical Structure| 1628794-75-1
Chemical Structure| 1628794-75-1
Structure of 1628794-75-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1628794-75-1 ]

CAS No. :1628794-75-1 MDL No. :MFCD27956984
Formula : C9H18N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :HWYDCYLRWDJCCH-RQJHMYQMSA-N
M.W : 202.25 Pubchem ID :90436776
Synonyms :

Calculated chemistry of [ 1628794-75-1 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 51.57
TPSA : 73.58 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) : -7.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : -0.25
Log Po/w (WLOGP) : 0.24
Log Po/w (MLOGP) : -0.27
Log Po/w (SILICOS-IT) : -0.23
Consensus Log Po/w : 0.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.67
Solubility : 43.0 mg/ml ; 0.213 mol/l
Class : Very soluble
Log S (Ali) : -0.84
Solubility : 29.4 mg/ml ; 0.146 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.87
Solubility : 27.5 mg/ml ; 0.136 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.23

Safety of [ 1628794-75-1 ]

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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