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[ CAS No. 130036-17-8 ] {[proInfo.proName]}

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Chemical Structure| 130036-17-8
Chemical Structure| 130036-17-8
Structure of 130036-17-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 130036-17-8 ]

CAS No. :130036-17-8 MDL No. :MFCD03840500
Formula : C10H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZIUMNQBNEUJSSL-AATRIKPKSA-N
M.W : 176.17 Pubchem ID :13628357
Synonyms :

Calculated chemistry of [ 130036-17-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.5
TPSA : 54.37 ?2

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) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.27
Log Po/w (XLOGP3) : 1.3
Log Po/w (WLOGP) : 1.49
Log Po/w (MLOGP) : 1.24
Log Po/w (SILICOS-IT) : 1.89
Consensus Log Po/w : 1.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.89
Solubility : 2.24 mg/ml ; 0.0127 mol/l
Class : Very soluble
Log S (Ali) : -2.04
Solubility : 1.6 mg/ml ; 0.00908 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.81
Solubility : 2.75 mg/ml ; 0.0156 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 130036-17-8 ]

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:
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