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[ CAS No. 202195-67-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 202195-67-3
Chemical Structure| 202195-67-3
Chemical Structure| 202195-67-3
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Product Details of [ 202195-67-3 ]

CAS No. :202195-67-3 MDL No. :MFCD03036646
Formula : C10H9NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :WPGYGHFVLMZWHI-UHFFFAOYSA-N
M.W : 207.18 Pubchem ID :2974054
Synonyms :

Calculated chemistry of [ 202195-67-3 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.54
TPSA : 64.63 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 0.73
Log Po/w (WLOGP) : 0.23
Log Po/w (MLOGP) : 0.46
Log Po/w (SILICOS-IT) : 1.33
Consensus Log Po/w : 0.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.75
Solubility : 3.7 mg/ml ; 0.0178 mol/l
Class : Very soluble
Log S (Ali) : -1.67
Solubility : 4.47 mg/ml ; 0.0216 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.71
Solubility : 0.402 mg/ml ; 0.00194 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.09

Safety of [ 202195-67-3 ]

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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