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[ CAS No. 3232-07-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 3232-07-3
Chemical Structure| 3232-07-3
Chemical Structure| 3232-07-3
Structure of 3232-07-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3232-07-3 ]

CAS No. :3232-07-3 MDL No. :MFCD30478749
Formula : C11H14O2 Boiling Point : -
Linear Structure Formula :- InChI Key :WQUQEEUZJPRILD-UHFFFAOYSA-N
M.W : 178.23 Pubchem ID :14832793
Synonyms :

Calculated chemistry of [ 3232-07-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.55
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.1
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.65
Log Po/w (XLOGP3) : 2.37
Log Po/w (WLOGP) : 2.07
Log Po/w (MLOGP) : 2.28
Log Po/w (SILICOS-IT) : 1.79
Consensus Log Po/w : 2.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.24
Solubility : 1.03 mg/ml ; 0.00575 mol/l
Class : Soluble
Log S (Ali) : -2.56
Solubility : 0.488 mg/ml ; 0.00274 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.18
Solubility : 11.8 mg/ml ; 0.0661 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.52

Safety of [ 3232-07-3 ]

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