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[ CAS No. 4765-77-9 ] {[proInfo.proName]}

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Chemical Structure| 4765-77-9
Chemical Structure| 4765-77-9
Structure of 4765-77-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 4765-77-9 ]

CAS No. :4765-77-9 MDL No. :MFCD00233957
Formula : C4H3ClN2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :AXFABVAPHSWFMD-UHFFFAOYSA-N
M.W : 130.53 Pubchem ID :135445478
Synonyms :

Calculated chemistry of [ 4765-77-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 29.87
TPSA : 45.75 ?2

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) : -7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.0
Log Po/w (XLOGP3) : 0.13
Log Po/w (WLOGP) : 0.42
Log Po/w (MLOGP) : -0.4
Log Po/w (SILICOS-IT) : 1.85
Consensus Log Po/w : 0.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.29
Solubility : 6.75 mg/ml ; 0.0517 mol/l
Class : Very soluble
Log S (Ali) : -0.65
Solubility : 29.4 mg/ml ; 0.226 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.14
Solubility : 0.948 mg/ml ; 0.00726 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 4765-77-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:
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