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[ CAS No. 648449-01-8 ] {[proInfo.proName]}

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Chemical Structure| 648449-01-8
Chemical Structure| 648449-01-8
Structure of 648449-01-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 648449-01-8 ]

CAS No. :648449-01-8 MDL No. :MFCD20488901
Formula : C11H8ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LGAFXSKTJPIZMQ-UHFFFAOYSA-N
M.W : 221.64 Pubchem ID :58441390
Synonyms :

Calculated chemistry of [ 648449-01-8 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.09
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.03
TPSA : 39.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 3.53
Log Po/w (WLOGP) : 2.67
Log Po/w (MLOGP) : 2.18
Log Po/w (SILICOS-IT) : 2.92
Consensus Log Po/w : 2.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.8
Solubility : 0.0352 mg/ml ; 0.000159 mol/l
Class : Soluble
Log S (Ali) : -4.04
Solubility : 0.0203 mg/ml ; 0.0000918 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.4
Solubility : 0.00882 mg/ml ; 0.0000398 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.44

Safety of [ 648449-01-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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