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[ CAS No. 1213482-83-7 ] {[proInfo.proName]}

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Chemical Structure| 1213482-83-7
Chemical Structure| 1213482-83-7
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Product Details of [ 1213482-83-7 ]

CAS No. :1213482-83-7 MDL No. :MFCD11025232
Formula : C8H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :XCFRGGIJURNRMY-SSDOTTSWSA-N
M.W : 155.19 Pubchem ID :55264932
Synonyms :

Calculated chemistry of [ 1213482-83-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.12
TPSA : 59.39 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) : -7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : -0.01
Log Po/w (WLOGP) : 0.65
Log Po/w (MLOGP) : -0.28
Log Po/w (SILICOS-IT) : 1.17
Consensus Log Po/w : 0.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.93
Solubility : 18.1 mg/ml ; 0.116 mol/l
Class : Very soluble
Log S (Ali) : -0.79
Solubility : 25.3 mg/ml ; 0.163 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.91
Solubility : 1.92 mg/ml ; 0.0124 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.67

Safety of [ 1213482-83-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:
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