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[ CAS No. 38353-09-2 ] {[proInfo.proName]}

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Chemical Structure| 38353-09-2
Chemical Structure| 38353-09-2
Structure of 38353-09-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 38353-09-2 ]

CAS No. :38353-09-2 MDL No. :MFCD00012781
Formula : C4H5ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :IAJINJSFYTZPEJ-UHFFFAOYSA-N
M.W : 132.55 Pubchem ID :122774
Synonyms :

Calculated chemistry of [ 38353-09-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.02
TPSA : 46.01 ?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) : -7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.67
Log Po/w (WLOGP) : 0.98
Log Po/w (MLOGP) : -0.31
Log Po/w (SILICOS-IT) : 0.62
Consensus Log Po/w : 0.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.79
Solubility : 21.3 mg/ml ; 0.16 mol/l
Class : Very soluble
Log S (Ali) : 0.18
Solubility : 200.0 mg/ml ; 1.51 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.99
Solubility : 13.5 mg/ml ; 0.102 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.29

Safety of [ 38353-09-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P313+P332 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:
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