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[ CAS No. 435278-06-1 ] {[proInfo.proName]}

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Chemical Structure| 435278-06-1
Chemical Structure| 435278-06-1
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Product Details of [ 435278-06-1 ]

CAS No. :435278-06-1 MDL No. :MFCD27922898
Formula : C9H5ClFN Boiling Point : -
Linear Structure Formula :- InChI Key :BKYLDYWBJSOIMD-UHFFFAOYSA-N
M.W : 181.59 Pubchem ID :17859895
Synonyms :

Calculated chemistry of [ 435278-06-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.71
TPSA : 12.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 3.16
Log Po/w (WLOGP) : 3.45
Log Po/w (MLOGP) : 2.83
Log Po/w (SILICOS-IT) : 3.5
Consensus Log Po/w : 3.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.57
Solubility : 0.0485 mg/ml ; 0.000267 mol/l
Class : Soluble
Log S (Ali) : -3.1
Solubility : 0.144 mg/ml ; 0.000792 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.59
Solubility : 0.00461 mg/ml ; 0.0000254 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 435278-06-1 ]

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