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[ CAS No. 90609-63-5 ] {[proInfo.proName]}

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Chemical Structure| 90609-63-5
Chemical Structure| 90609-63-5
Structure of 90609-63-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 90609-63-5 ]

CAS No. :90609-63-5 MDL No. :MFCD00490219
Formula : C9H12ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 185.65 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 90609-63-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.27
TPSA : 35.25 ?2

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) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.72
Log Po/w (WLOGP) : 1.95
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 1.63
Consensus Log Po/w : 1.35

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.667 mg/ml ; 0.00359 mol/l
Class : Soluble
Log S (Ali) : -2.08
Solubility : 1.56 mg/ml ; 0.00839 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.36
Solubility : 0.814 mg/ml ; 0.00439 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.29

Safety of [ 90609-63-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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