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[ CAS No. 17136-45-7 ] {[proInfo.proName]}

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Chemical Structure| 17136-45-7
Chemical Structure| 17136-45-7
Structure of 17136-45-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 17136-45-7 ]

CAS No. :17136-45-7 MDL No. :MFCD00020417
Formula : C10H13NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :CTSBUHPWELFRGB-VIFPVBQESA-N
M.W : 195.22 Pubchem ID :853606
Synonyms :

Calculated chemistry of [ 17136-45-7 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 51.56
TPSA : 69.56 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) : -8.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.32
Log Po/w (XLOGP3) : -0.96
Log Po/w (WLOGP) : 0.07
Log Po/w (MLOGP) : -1.66
Log Po/w (SILICOS-IT) : 0.69
Consensus Log Po/w : -0.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.43
Solubility : 72.1 mg/ml ; 0.369 mol/l
Class : Very soluble
Log S (Ali) : -0.02
Solubility : 188.0 mg/ml ; 0.964 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.11
Solubility : 1.52 mg/ml ; 0.00776 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 17136-45-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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