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[ CAS No. 183108-31-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 183108-31-8
Chemical Structure| 183108-31-8
Chemical Structure| 183108-31-8
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Product Details of [ 183108-31-8 ]

CAS No. :183108-31-8 MDL No. :MFCD22490933
Formula : C10H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :VHTOSWDSMXRKJC-UHFFFAOYSA-N
M.W : 180.20 Pubchem ID :17789903
Synonyms :

Calculated chemistry of [ 183108-31-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.52
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) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 2.22
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 1.94
Log Po/w (SILICOS-IT) : 2.04
Consensus Log Po/w : 2.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.5
Solubility : 0.571 mg/ml ; 0.00317 mol/l
Class : Soluble
Log S (Ali) : -2.83
Solubility : 0.265 mg/ml ; 0.00147 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.368 mg/ml ; 0.00204 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 183108-31-8 ]

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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