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[ CAS No. 26893-73-2 ] {[proInfo.proName]}

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Chemical Structure| 26893-73-2
Chemical Structure| 26893-73-2
Structure of 26893-73-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 26893-73-2 ]

CAS No. :26893-73-2 MDL No. :MFCD06800962
Formula : C7H7NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :KSWBODXXZITTPO-UHFFFAOYSA-N
M.W : 153.14 Pubchem ID :570891
Synonyms :

Calculated chemistry of [ 26893-73-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.69
TPSA : 59.42 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) : -6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.3
Log Po/w (XLOGP3) : 0.84
Log Po/w (WLOGP) : 0.79
Log Po/w (MLOGP) : -0.96
Log Po/w (SILICOS-IT) : 0.71
Consensus Log Po/w : 0.54

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.59
Solubility : 3.93 mg/ml ; 0.0257 mol/l
Class : Very soluble
Log S (Ali) : -1.67
Solubility : 3.27 mg/ml ; 0.0213 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.51
Solubility : 4.73 mg/ml ; 0.0309 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 26893-73-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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