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[ CAS No. 4897-25-0 ] {[proInfo.proName]}

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Chemical Structure| 4897-25-0
Chemical Structure| 4897-25-0
Structure of 4897-25-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 4897-25-0 ]

CAS No. :4897-25-0 MDL No. :MFCD00233664
Formula : C4H4ClN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OSJUNMSWBBOTQU-UHFFFAOYSA-N
M.W : 161.55 Pubchem ID :21010
Synonyms :

Calculated chemistry of [ 4897-25-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.32
TPSA : 63.64 ?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) : -7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.02
Log Po/w (XLOGP3) : 0.3
Log Po/w (WLOGP) : 0.98
Log Po/w (MLOGP) : -0.49
Log Po/w (SILICOS-IT) : -0.97
Consensus Log Po/w : 0.17

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.33
Solubility : 7.48 mg/ml ; 0.0463 mol/l
Class : Very soluble
Log S (Ali) : -1.2
Solubility : 10.2 mg/ml ; 0.0632 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.78
Solubility : 26.6 mg/ml ; 0.164 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.06

Safety of [ 4897-25-0 ]

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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