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[ CAS No. 1379302-65-4 ] {[proInfo.proName]}

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Chemical Structure| 1379302-65-4
Chemical Structure| 1379302-65-4
Structure of 1379302-65-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1379302-65-4 ]

CAS No. :1379302-65-4 MDL No. :MFCD20037583
Formula : C10H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :VQRWDYUSCLOARS-UHFFFAOYSA-N
M.W :175.18 Pubchem ID :70700976
Synonyms :

Calculated chemistry of [ 1379302-65-4 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.26
TPSA : 39.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 1.69
Log Po/w (WLOGP) : 1.32
Log Po/w (MLOGP) : 1.2
Log Po/w (SILICOS-IT) : 2.17
Consensus Log Po/w : 1.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.13
Solubility : 1.29 mg/ml ; 0.00734 mol/l
Class : Soluble
Log S (Ali) : -2.13
Solubility : 1.3 mg/ml ; 0.00745 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.58
Solubility : 0.456 mg/ml ; 0.0026 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22

Safety of [ 1379302-65-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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