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[ CAS No. 49660-56-2 ] {[proInfo.proName]}

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Chemical Structure| 49660-56-2
Chemical Structure| 49660-56-2
Structure of 49660-56-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 49660-56-2 ]

CAS No. :49660-56-2 MDL No. :MFCD09054820
Formula : C10H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :YRHXFIRIHICKTC-UHFFFAOYSA-N
M.W : 162.19 Pubchem ID :11159489
Synonyms :

Calculated chemistry of [ 49660-56-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.98
TPSA : 26.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 1.74
Log Po/w (WLOGP) : 1.96
Log Po/w (MLOGP) : 1.35
Log Po/w (SILICOS-IT) : 2.89
Consensus Log Po/w : 1.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.31
Solubility : 0.791 mg/ml ; 0.00488 mol/l
Class : Soluble
Log S (Ali) : -1.91
Solubility : 2.0 mg/ml ; 0.0123 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.0948 mg/ml ; 0.000585 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 49660-56-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:
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