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[ CAS No. 1955554-65-0 ] {[proInfo.proName]}

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Chemical Structure| 1955554-65-0
Chemical Structure| 1955554-65-0
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Product Details of [ 1955554-65-0 ]

CAS No. :1955554-65-0 MDL No. :MFCD28126467
Formula : C9H13ClFN Boiling Point : -
Linear Structure Formula :- InChI Key :VVIJOOJNOZEOGM-UHFFFAOYSA-N
M.W : 189.66 Pubchem ID :76045115
Synonyms :

Calculated chemistry of [ 1955554-65-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.65
TPSA : 26.02 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) : -5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.61
Log Po/w (WLOGP) : 3.13
Log Po/w (MLOGP) : 2.91
Log Po/w (SILICOS-IT) : 2.35
Consensus Log Po/w : 2.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.9
Solubility : 0.24 mg/ml ; 0.00126 mol/l
Class : Soluble
Log S (Ali) : -2.81
Solubility : 0.296 mg/ml ; 0.00156 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.14
Solubility : 0.137 mg/ml ; 0.000723 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 1955554-65-0 ]

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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