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[ CAS No. 36729-27-8 ] {[proInfo.proName]}

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Chemical Structure| 36729-27-8
Chemical Structure| 36729-27-8
Structure of 36729-27-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 36729-27-8 ]

CAS No. :36729-27-8 MDL No. :MFCD00458819
Formula : C13H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :OWQQDAGRTDUORV-UHFFFAOYSA-N
M.W : 215.25 Pubchem ID :729801
Synonyms :

Calculated chemistry of [ 36729-27-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.31
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 62.69
TPSA : 53.09 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.02
Log Po/w (XLOGP3) : 2.8
Log Po/w (WLOGP) : 2.74
Log Po/w (MLOGP) : 2.23
Log Po/w (SILICOS-IT) : 3.28
Consensus Log Po/w : 2.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.29
Solubility : 0.111 mg/ml ; 0.000514 mol/l
Class : Soluble
Log S (Ali) : -3.57
Solubility : 0.0577 mg/ml ; 0.000268 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.77
Solubility : 0.0363 mg/ml ; 0.000169 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 36729-27-8 ]

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