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[ CAS No. 18595-17-0 ] {[proInfo.proName]}

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Chemical Structure| 18595-17-0
Chemical Structure| 18595-17-0
Structure of 18595-17-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 18595-17-0 ]

CAS No. :18595-17-0 MDL No. :MFCD09998260
Formula : C9H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :VAQBJVZNPBNHGC-UHFFFAOYSA-N
M.W : 165.19 Pubchem ID :11205965
Synonyms :

Calculated chemistry of [ 18595-17-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.09
TPSA : 52.32 ?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) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 2.24
Log Po/w (WLOGP) : 1.37
Log Po/w (MLOGP) : 1.64
Log Po/w (SILICOS-IT) : 1.44
Consensus Log Po/w : 1.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.51
Solubility : 0.507 mg/ml ; 0.00307 mol/l
Class : Soluble
Log S (Ali) : -2.97
Solubility : 0.175 mg/ml ; 0.00106 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.49
Solubility : 0.531 mg/ml ; 0.00321 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.22

Safety of [ 18595-17-0 ]

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