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[ CAS No. 1958100-67-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1958100-67-8
Chemical Structure| 1958100-67-8
Chemical Structure| 1958100-67-8
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Product Details of [ 1958100-67-8 ]

CAS No. :1958100-67-8 MDL No. :MFCD30183575
Formula : C10H7NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :BJCXIUAXJSIHIC-UHFFFAOYSA-N
M.W :189.17 Pubchem ID :126455198
Synonyms :

Calculated chemistry of [ 1958100-67-8 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.73
TPSA : 70.42 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) : -6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : 1.27
Log Po/w (WLOGP) : 1.64
Log Po/w (MLOGP) : -0.62
Log Po/w (SILICOS-IT) : 1.31
Consensus Log Po/w : 0.95

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.28
Solubility : 1.0 mg/ml ; 0.0053 mol/l
Class : Soluble
Log S (Ali) : -2.35
Solubility : 0.849 mg/ml ; 0.00449 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.5
Solubility : 0.597 mg/ml ; 0.00316 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.27

Safety of [ 1958100-67-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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