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[ CAS No. 74603-22-8 ] {[proInfo.proName]}

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Chemical Structure| 74603-22-8
Chemical Structure| 74603-22-8
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Product Details of [ 74603-22-8 ]

CAS No. :74603-22-8 MDL No. :MFCD11172903
Formula : C10H18O2 Boiling Point : -
Linear Structure Formula :- InChI Key :GLCIYJYIWHJAEJ-UHFFFAOYSA-N
M.W : 170.25 Pubchem ID :18458375
Synonyms :

Calculated chemistry of [ 74603-22-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.84
TPSA : 37.3 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) : -5.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 3.26
Log Po/w (WLOGP) : 2.68
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 2.05
Consensus Log Po/w : 2.46

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.75
Solubility : 0.302 mg/ml ; 0.00177 mol/l
Class : Soluble
Log S (Ali) : -3.72
Solubility : 0.0326 mg/ml ; 0.000192 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.65
Solubility : 3.8 mg/ml ; 0.0223 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.41

Safety of [ 74603-22-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:
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