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[ CAS No. 80407-67-6 ] {[proInfo.proName]}

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Chemical Structure| 80407-67-6
Chemical Structure| 80407-67-6
Structure of 80407-67-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 80407-67-6 ]

CAS No. :80407-67-6 MDL No. :MFCD09907640
Formula : C10H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QBSDNRJPVUFLJW-UHFFFAOYSA-N
M.W : 177.20 Pubchem ID :24711633
Synonyms :

Calculated chemistry of [ 80407-67-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.35
TPSA : 42.25 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) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.31
Log Po/w (XLOGP3) : 1.45
Log Po/w (WLOGP) : 1.58
Log Po/w (MLOGP) : 0.86
Log Po/w (SILICOS-IT) : 2.03
Consensus Log Po/w : 1.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.93
Solubility : 2.08 mg/ml ; 0.0118 mol/l
Class : Very soluble
Log S (Ali) : -1.94
Solubility : 2.02 mg/ml ; 0.0114 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.16
Solubility : 0.123 mg/ml ; 0.000693 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 80407-67-6 ]

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