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[ CAS No. 3130-19-6 ] {[proInfo.proName]}

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Chemical Structure| 3130-19-6
Chemical Structure| 3130-19-6
Structure of 3130-19-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 3130-19-6 ]

CAS No. :3130-19-6 MDL No. :MFCD00191811
Formula : C20H30O6 Boiling Point : -
Linear Structure Formula :- InChI Key :DJUWPHRCMMMSCV-UHFFFAOYSA-N
M.W : 366.45 Pubchem ID :18410
Synonyms :

Calculated chemistry of [ 3130-19-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 11
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 94.54
TPSA : 77.66 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.74
Log Po/w (XLOGP3) : 2.31
Log Po/w (WLOGP) : 2.77
Log Po/w (MLOGP) : 2.07
Log Po/w (SILICOS-IT) : 3.79
Consensus Log Po/w : 2.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.84
Solubility : 0.528 mg/ml ; 0.00144 mol/l
Class : Soluble
Log S (Ali) : -3.58
Solubility : 0.0966 mg/ml ; 0.000264 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.05
Solubility : 0.324 mg/ml ; 0.000883 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.49

Safety of [ 3130-19-6 ]

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