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[ CAS No. 36052-37-6 ] {[proInfo.proName]}

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Chemical Structure| 36052-37-6
Chemical Structure| 36052-37-6
Structure of 36052-37-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 36052-37-6 ]

CAS No. :36052-37-6 MDL No. :MFCD00238532
Formula : C16H14O4 Boiling Point : -
Linear Structure Formula :- InChI Key :QQQCWVDPMPFUGF-ZDUSSCGKSA-N
M.W : 270.28 Pubchem ID :154279
Synonyms :
Chemical Name :(S)-7-Hydroxy-5-methoxy-2-phenylchroman-4-one

Calculated chemistry of [ 36052-37-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.19
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 74.02
TPSA : 55.76 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 2.65
Log Po/w (WLOGP) : 2.78
Log Po/w (MLOGP) : 1.52
Log Po/w (SILICOS-IT) : 3.06
Consensus Log Po/w : 2.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.5
Solubility : 0.086 mg/ml ; 0.000318 mol/l
Class : Soluble
Log S (Ali) : -3.47
Solubility : 0.0911 mg/ml ; 0.000337 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.7
Solubility : 0.00544 mg/ml ; 0.0000201 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.08

Safety of [ 36052-37-6 ]

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