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[ CAS No. 21145-77-7 ] {[proInfo.proName]}

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Chemical Structure| 21145-77-7
Chemical Structure| 21145-77-7
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Product Details of [ 21145-77-7 ]

CAS No. :21145-77-7 MDL No. :MFCD00437355
Formula : C18H26O Boiling Point : -
Linear Structure Formula :- InChI Key :DNRJTBAOUJJKDY-UHFFFAOYSA-N
M.W : 258.40 Pubchem ID :89440
Synonyms :

Calculated chemistry of [ 21145-77-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.61
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 82.84
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.29
Log Po/w (XLOGP3) : 5.7
Log Po/w (WLOGP) : 4.79
Log Po/w (MLOGP) : 4.1
Log Po/w (SILICOS-IT) : 5.4
Consensus Log Po/w : 4.66

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.2
Solubility : 0.00163 mg/ml ; 0.0000063 mol/l
Class : Moderately soluble
Log S (Ali) : -5.82
Solubility : 0.000387 mg/ml ; 0.0000015 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.92
Solubility : 0.000314 mg/ml ; 0.00000121 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.76

Safety of [ 21145-77-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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