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[ CAS No. 50649-59-7 ] {[proInfo.proName]}

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Chemical Structure| 50649-59-7
Chemical Structure| 50649-59-7
Structure of 50649-59-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 50649-59-7 ]

CAS No. :50649-59-7 MDL No. :MFCD01076322
Formula : C19H22O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :OFNFLSYTTLXGBM-UHFFFAOYSA-N
M.W : 282.38 Pubchem ID :6452229
Synonyms :

Calculated chemistry of [ 50649-59-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.32
Num. rotatable bonds : 7
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 87.0
TPSA : 26.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.88
Log Po/w (XLOGP3) : 6.12
Log Po/w (WLOGP) : 4.95
Log Po/w (MLOGP) : 4.9
Log Po/w (SILICOS-IT) : 5.43
Consensus Log Po/w : 5.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.41
Solubility : 0.00111 mg/ml ; 0.00000392 mol/l
Class : Moderately soluble
Log S (Ali) : -6.45
Solubility : 0.0000992 mg/ml ; 0.000000351 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.99
Solubility : 0.0000287 mg/ml ; 0.000000102 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.27

Safety of [ 50649-59-7 ]

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