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[ CAS No. 102029-44-7 ] {[proInfo.proName]}

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Chemical Structure| 102029-44-7
Chemical Structure| 102029-44-7
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Product Details of [ 102029-44-7 ]

CAS No. :102029-44-7 MDL No. :MFCD00010846
Formula : C10H11NO2 Boiling Point : -
Linear Structure Formula :HNC(O)OCH2CHCH2C6H5 InChI Key :OJOFMLDBXPDXLQ-SECBINFHSA-N
M.W : 177.19 Pubchem ID :2734969
Synonyms :

Calculated chemistry of [ 102029-44-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.11
TPSA : 38.33 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 1.74
Log Po/w (WLOGP) : 0.96
Log Po/w (MLOGP) : 1.42
Log Po/w (SILICOS-IT) : 1.9
Consensus Log Po/w : 1.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.24
Solubility : 1.01 mg/ml ; 0.0057 mol/l
Class : Soluble
Log S (Ali) : -2.16
Solubility : 1.22 mg/ml ; 0.00689 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.08
Solubility : 0.147 mg/ml ; 0.000832 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.18

Safety of [ 102029-44-7 ]

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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