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[ CAS No. 27000-00-6 ] {[proInfo.proName]}

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Chemical Structure| 27000-00-6
Chemical Structure| 27000-00-6
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Product Details of [ 27000-00-6 ]

CAS No. :27000-00-6 MDL No. :MFCD09842268
Formula : C10H12O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :NMPPJJIBQQCOOI-SECBINFHSA-N
M.W : 180.20 Pubchem ID :10986876
Synonyms :

Calculated chemistry of [ 27000-00-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.28
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) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 1.45
Log Po/w (WLOGP) : 0.76
Log Po/w (MLOGP) : 1.41
Log Po/w (SILICOS-IT) : 1.6
Consensus Log Po/w : 1.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.95
Solubility : 2.03 mg/ml ; 0.0113 mol/l
Class : Very soluble
Log S (Ali) : -2.03
Solubility : 1.67 mg/ml ; 0.00927 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.35
Solubility : 0.803 mg/ml ; 0.00446 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 27000-00-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:
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