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[ CAS No. 4664-13-5 ] {[proInfo.proName]}

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Chemical Structure| 4664-13-5
Chemical Structure| 4664-13-5
Structure of 4664-13-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 4664-13-5 ]

CAS No. :4664-13-5 MDL No. :MFCD11113422
Formula : C7H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :XMUOZGAKXBMOGL-UHFFFAOYSA-N
M.W : 139.15 Pubchem ID :54723378
Synonyms :

Calculated chemistry of [ 4664-13-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.02
TPSA : 53.09 ?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) : -6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : 0.32
Log Po/w (WLOGP) : 0.7
Log Po/w (MLOGP) : 0.33
Log Po/w (SILICOS-IT) : 1.91
Consensus Log Po/w : 0.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.35
Solubility : 6.24 mg/ml ; 0.0448 mol/l
Class : Very soluble
Log S (Ali) : -1.0
Solubility : 14.0 mg/ml ; 0.1 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.1
Solubility : 1.1 mg/ml ; 0.00789 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 4664-13-5 ]

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