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[ CAS No. 173435-41-1 ] {[proInfo.proName]}

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Chemical Structure| 173435-41-1
Chemical Structure| 173435-41-1
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Product Details of [ 173435-41-1 ]

CAS No. :173435-41-1 MDL No. :MFCD03411723
Formula : C7H7ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :KSZMBXHYSQDICN-UHFFFAOYSA-N
M.W : 186.60 Pubchem ID :2762510
Synonyms :

Calculated chemistry of [ 173435-41-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.93
TPSA : 65.21 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) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 1.54
Log Po/w (WLOGP) : 1.11
Log Po/w (MLOGP) : 0.35
Log Po/w (SILICOS-IT) : 1.13
Consensus Log Po/w : 1.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.21
Solubility : 1.16 mg/ml ; 0.00624 mol/l
Class : Soluble
Log S (Ali) : -2.52
Solubility : 0.565 mg/ml ; 0.00303 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.36
Solubility : 0.815 mg/ml ; 0.00437 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 173435-41-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H312-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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