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[ CAS No. 101597-25-5 ] {[proInfo.proName]}

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Chemical Structure| 101597-25-5
Chemical Structure| 101597-25-5
Structure of 101597-25-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 101597-25-5 ]

CAS No. :101597-25-5 MDL No. :MFCD00420323
Formula : C17H16O3 Boiling Point : No data available
Linear Structure Formula :HOC(CCH)(C6H4OCH3)2 InChI Key :RFNDMLXNYMQMGN-UHFFFAOYSA-N
M.W : 268.31 Pubchem ID :4644448
Synonyms :

Calculated chemistry of [ 101597-25-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.18
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 77.7
TPSA : 38.69 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.23
Log Po/w (XLOGP3) : 2.78
Log Po/w (WLOGP) : 2.54
Log Po/w (MLOGP) : 2.74
Log Po/w (SILICOS-IT) : 3.54
Consensus Log Po/w : 2.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.43
Solubility : 0.0986 mg/ml ; 0.000367 mol/l
Class : Soluble
Log S (Ali) : -3.25
Solubility : 0.151 mg/ml ; 0.000564 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.73
Solubility : 0.00503 mg/ml ; 0.0000187 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.59

Safety of [ 101597-25-5 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:
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