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[ CAS No. 29970-01-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 29970-01-2
Chemical Structure| 29970-01-2
Chemical Structure| 29970-01-2
Structure of 29970-01-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 29970-01-2 ]

CAS No. :29970-01-2 MDL No. :MFCD02664459
Formula : C11H11NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :LJWIZTFZBBEWOJ-UHFFFAOYSA-N
M.W : 205.21 Pubchem ID :4203428
Synonyms :

Calculated chemistry of [ 29970-01-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.18
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 56.56
TPSA : 62.32 Ų

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) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 2.25
Log Po/w (WLOGP) : 2.26
Log Po/w (MLOGP) : 1.09
Log Po/w (SILICOS-IT) : 2.22
Consensus Log Po/w : 1.87

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.78
Solubility : 0.344 mg/ml ; 0.00168 mol/l
Class : Soluble
Log S (Ali) : -3.19
Solubility : 0.131 mg/ml ; 0.000639 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.19
Solubility : 0.131 mg/ml ; 0.000638 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 29970-01-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
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