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[ CAS No. 6102-15-4 ] {[proInfo.proName]}

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Chemical Structure| 6102-15-4
Chemical Structure| 6102-15-4
Structure of 6102-15-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 6102-15-4 ]

CAS No. :6102-15-4 MDL No. :MFCD00019433
Formula : C11H16O3 Boiling Point : -
Linear Structure Formula :- InChI Key :FMQHLVMBLLFWPK-UHFFFAOYSA-N
M.W : 196.24 Pubchem ID :223002
Synonyms :

Calculated chemistry of [ 6102-15-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.64
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.89
TPSA : 43.37 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) : -6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 1.18
Log Po/w (WLOGP) : 1.72
Log Po/w (MLOGP) : 1.4
Log Po/w (SILICOS-IT) : 1.97
Consensus Log Po/w : 1.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.6
Solubility : 4.91 mg/ml ; 0.025 mol/l
Class : Very soluble
Log S (Ali) : -1.69
Solubility : 4.04 mg/ml ; 0.0206 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.99
Solubility : 2.03 mg/ml ; 0.0103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.69

Safety of [ 6102-15-4 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P270-P301+P312-P330 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:
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