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[ CAS No. 1956321-99-5 ] {[proInfo.proName]}

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Chemical Structure| 1956321-99-5
Chemical Structure| 1956321-99-5
Structure of 1956321-99-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1956321-99-5 ]

CAS No. :1956321-99-5 MDL No. :MFCD16615181
Formula : C7H10ClN3O Boiling Point : -
Linear Structure Formula :- InChI Key :VRYARMZXMXBABV-UHFFFAOYSA-N
M.W :187.63 Pubchem ID :118705133
Synonyms :

Calculated chemistry of [ 1956321-99-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.36
TPSA : 58.04 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.42
Log Po/w (WLOGP) : 0.1
Log Po/w (MLOGP) : -0.1
Log Po/w (SILICOS-IT) : 0.96
Consensus Log Po/w : 0.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.64
Solubility : 4.32 mg/ml ; 0.023 mol/l
Class : Very soluble
Log S (Ali) : -1.21
Solubility : 11.7 mg/ml ; 0.0622 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.94
Solubility : 2.15 mg/ml ; 0.0115 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 1956321-99-5 ]

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