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[ CAS No. 1095085-73-6 ] {[proInfo.proName]}

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Chemical Structure| 1095085-73-6
Chemical Structure| 1095085-73-6
Structure of 1095085-73-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1095085-73-6 ]

CAS No. :1095085-73-6 MDL No. :MFCD09907641
Formula : C11H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :UEJHTAJAQBBIFS-UHFFFAOYSA-N
M.W : 191.23 Pubchem ID :43213615
Synonyms :

Calculated chemistry of [ 1095085-73-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.15
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) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.54
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 1.97
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 2.4
Consensus Log Po/w : 1.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.17
Solubility : 1.31 mg/ml ; 0.00683 mol/l
Class : Soluble
Log S (Ali) : -2.34
Solubility : 0.879 mg/ml ; 0.0046 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.57
Solubility : 0.0517 mg/ml ; 0.00027 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.02

Safety of [ 1095085-73-6 ]

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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