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[ CAS No. 2135600-87-0 ]

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Chemical Structure| 2135600-87-0
Chemical Structure| 2135600-87-0
Structure of 2135600-87-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2135600-87-0 ]

CAS No. :2135600-87-0 MDL No. :MFCD31714982
Formula : C9H11ClFNO Boiling Point : -
Linear Structure Formula :- InChI Key :N/A
M.W :203.64 g/mol Pubchem ID :-
Synonyms :

Calculated chemistry of of [ 2135600-87-0 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.38
TPSA : 35.25 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.69
Log Po/w (WLOGP) : 2.29
Log Po/w (MLOGP) : 1.85
Log Po/w (SILICOS-IT) : 2.48
Consensus Log Po/w : 1.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.735 mg/ml ; 0.00361 mol/l
Class : Soluble
Log S (Ali) : -2.05
Solubility : 1.84 mg/ml ; 0.00901 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.01
Solubility : 0.201 mg/ml ; 0.000986 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 2135600-87-0 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302-H312-H315-H319 Packing Group:
GHS Pictogram:
Historical Records

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