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[ CAS No. 1214028-87-1 ] {[proInfo.proName]}

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Chemical Structure| 1214028-87-1
Chemical Structure| 1214028-87-1
Structure of 1214028-87-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1214028-87-1 ]

CAS No. :1214028-87-1 MDL No. :MFCD11869758
Formula : C8H14ClN3O Boiling Point : -
Linear Structure Formula :- InChI Key :KZPDXOKBRNNZFK-UHFFFAOYSA-N
M.W : 203.67 Pubchem ID :44119207
Synonyms :

Calculated chemistry of [ 1214028-87-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 63.99
TPSA : 53.49 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) : -7.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.08
Log Po/w (WLOGP) : -0.68
Log Po/w (MLOGP) : 0.86
Log Po/w (SILICOS-IT) : 1.48
Consensus Log Po/w : 0.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.05
Solubility : 18.1 mg/ml ; 0.0886 mol/l
Class : Very soluble
Log S (Ali) : -0.59
Solubility : 52.2 mg/ml ; 0.256 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.21
Solubility : 1.25 mg/ml ; 0.00612 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.72

Safety of [ 1214028-87-1 ]

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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