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[ CAS No. 527681-33-0 ] {[proInfo.proName]}

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Chemical Structure| 527681-33-0
Chemical Structure| 527681-33-0
Structure of 527681-33-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 527681-33-0 ]

CAS No. :527681-33-0 MDL No. :MFCD14706361
Formula : C10H10O3 Boiling Point : -
Linear Structure Formula :- InChI Key :PMBKBKXGTAPJGU-UHFFFAOYSA-N
M.W : 178.18 Pubchem ID :22313413
Synonyms :

Calculated chemistry of [ 527681-33-0 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.55
TPSA : 46.53 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) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 1.81
Log Po/w (WLOGP) : 1.71
Log Po/w (MLOGP) : 1.55
Log Po/w (SILICOS-IT) : 2.09
Consensus Log Po/w : 1.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.36
Solubility : 0.777 mg/ml ; 0.00436 mol/l
Class : Soluble
Log S (Ali) : -2.41
Solubility : 0.699 mg/ml ; 0.00392 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.34
Solubility : 0.816 mg/ml ; 0.00458 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 527681-33-0 ]

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:
Same Skeleton Products
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