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[ CAS No. 1354782-99-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1354782-99-2
Chemical Structure| 1354782-99-2
Chemical Structure| 1354782-99-2
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Product Details of [ 1354782-99-2 ]

CAS No. :1354782-99-2 MDL No. :MFCD26940082
Formula : C10H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :GRRCQJKVIQOFDT-UHFFFAOYSA-N
M.W : 177.20 Pubchem ID :66485595
Synonyms :

Calculated chemistry of [ 1354782-99-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.32
TPSA : 60.16 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) : -7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.08
Log Po/w (XLOGP3) : 0.33
Log Po/w (WLOGP) : 0.92
Log Po/w (MLOGP) : 0.91
Log Po/w (SILICOS-IT) : 1.83
Consensus Log Po/w : 1.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.22
Solubility : 10.6 mg/ml ; 0.0597 mol/l
Class : Very soluble
Log S (Ali) : -1.16
Solubility : 12.3 mg/ml ; 0.0697 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.74
Solubility : 0.32 mg/ml ; 0.00181 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.03

Safety of [ 1354782-99-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:
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