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[ CAS No. 374706-51-1 ]

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3d Animation Molecule Structure of 374706-51-1
Chemical Structure| 374706-51-1
Chemical Structure| 374706-51-1
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Quality Control of [ 374706-51-1 ]

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Product Details of [ 374706-51-1 ]

CAS No. :374706-51-1 MDL No. :
Formula : C10H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :RTYQTTPTUBTOOF-NSCUHMNNSA-N
M.W :180.20 Pubchem ID :12641158
Synonyms :

Calculated chemistry of [ 374706-51-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 51.02
TPSA : 49.69 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) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 1.79
Log Po/w (WLOGP) : 1.3
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 1.71
Consensus Log Po/w : 1.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.23
Solubility : 1.06 mg/ml ; 0.00591 mol/l
Class : Soluble
Log S (Ali) : -2.45
Solubility : 0.636 mg/ml ; 0.00353 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.87
Solubility : 2.44 mg/ml ; 0.0135 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 374706-51-1 ]

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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