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[ CAS No. 1072806-60-0 ] {[proInfo.proName]}

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Chemical Structure| 1072806-60-0
Chemical Structure| 1072806-60-0
Structure of 1072806-60-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1072806-60-0 ]

CAS No. :1072806-60-0 MDL No. :MFCD08437648
Formula : C4H7ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :AFADDGJWYGIXSB-UHFFFAOYSA-N
M.W : 134.56 Pubchem ID :45790028
Synonyms :

Calculated chemistry of [ 1072806-60-0 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.14
TPSA : 52.05 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) : -7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.03
Log Po/w (WLOGP) : 0.78
Log Po/w (MLOGP) : -0.94
Log Po/w (SILICOS-IT) : 0.53
Consensus Log Po/w : 0.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.09
Solubility : 10.9 mg/ml ; 0.0813 mol/l
Class : Very soluble
Log S (Ali) : -0.68
Solubility : 28.4 mg/ml ; 0.211 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.2
Solubility : 8.45 mg/ml ; 0.0628 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 1072806-60-0 ]

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