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[ CAS No. 2061979-42-6 ] {[proInfo.proName]}

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Chemical Structure| 2061979-42-6
Chemical Structure| 2061979-42-6
Structure of 2061979-42-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2061979-42-6 ]

CAS No. :2061979-42-6 MDL No. :MFCD30609558
Formula : C20H38O2 Boiling Point : -
Linear Structure Formula :- InChI Key :QIBDCNLRRVNAET-UHFFFAOYSA-N
M.W : 357.04 Pubchem ID :127264612
Synonyms :

Calculated chemistry of [ 2061979-42-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.17
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 74.49
TPSA : 37.81 ?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 : Yes
Log Kp (skin permeation) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.62
Log Po/w (XLOGP3) : 2.69
Log Po/w (WLOGP) : 2.99
Log Po/w (MLOGP) : 1.93
Log Po/w (SILICOS-IT) : 3.67
Consensus Log Po/w : 2.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.01
Solubility : 0.0352 mg/ml ; 0.0000985 mol/l
Class : Moderately soluble
Log S (Ali) : -3.14
Solubility : 0.261 mg/ml ; 0.00073 mol/l
Class : Soluble
Log S (SILICOS-IT) : -6.69
Solubility : 0.0000729 mg/ml ; 0.000000204 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.0

Safety of [ 2061979-42-6 ]

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