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[ CAS No. 39969-26-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 39969-26-1
Chemical Structure| 39969-26-1
Chemical Structure| 39969-26-1
Structure of 39969-26-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 39969-26-1 ]

CAS No. :39969-26-1 MDL No. :MFCD04038795
Formula : C18H18O Boiling Point : -
Linear Structure Formula :- InChI Key :NPCKVHHCQBJJIS-UHFFFAOYSA-N
M.W : 250.34 Pubchem ID :22908548
Synonyms :

Calculated chemistry of [ 39969-26-1 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 79.94
TPSA : 9.23 Ų

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) : -4.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.87
Log Po/w (XLOGP3) : 5.25
Log Po/w (WLOGP) : 4.13
Log Po/w (MLOGP) : 4.51
Log Po/w (SILICOS-IT) : 5.18
Consensus Log Po/w : 4.59

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.97
Solubility : 0.00269 mg/ml ; 0.0000107 mol/l
Class : Moderately soluble
Log S (Ali) : -5.19
Solubility : 0.00161 mg/ml ; 0.00000641 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.33
Solubility : 0.000118 mg/ml ; 0.000000471 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.33

Safety of [ 39969-26-1 ]

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