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[ CAS No. 1213016-49-9 ] {[proInfo.proName]}

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Chemical Structure| 1213016-49-9
Chemical Structure| 1213016-49-9
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Product Details of [ 1213016-49-9 ]

CAS No. :1213016-49-9 MDL No. :MFCD09253686
Formula : C9H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :HAHLSZOSVFWLMM-SECBINFHSA-N
M.W : 167.21 Pubchem ID :55278900
Synonyms :

Calculated chemistry of [ 1213016-49-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.58
TPSA : 55.48 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) : -6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 0.5
Log Po/w (WLOGP) : 0.36
Log Po/w (MLOGP) : 0.65
Log Po/w (SILICOS-IT) : 0.98
Consensus Log Po/w : 0.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.36
Solubility : 7.24 mg/ml ; 0.0433 mol/l
Class : Very soluble
Log S (Ali) : -1.24
Solubility : 9.73 mg/ml ; 0.0582 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.04
Solubility : 1.54 mg/ml ; 0.00918 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 1213016-49-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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