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[ CAS No. 30959-91-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 30959-91-2
Chemical Structure| 30959-91-2
Chemical Structure| 30959-91-2
Structure of 30959-91-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 30959-91-2 ]

CAS No. :30959-91-2 MDL No. :N/A
Formula : C11H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 174.20 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 30959-91-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.18
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.13
TPSA : 26.3 Ų

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) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 2.24
Log Po/w (WLOGP) : 1.91
Log Po/w (MLOGP) : 2.1
Log Po/w (SILICOS-IT) : 2.93
Consensus Log Po/w : 2.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.61
Solubility : 0.431 mg/ml ; 0.00247 mol/l
Class : Soluble
Log S (Ali) : -2.43
Solubility : 0.65 mg/ml ; 0.00373 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.16
Solubility : 0.12 mg/ml ; 0.00069 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.3

Safety of [ 30959-91-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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