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[ CAS No. 904310-61-8 ] {[proInfo.proName]}

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Chemical Structure| 904310-61-8
Chemical Structure| 904310-61-8
Structure of 904310-61-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 904310-61-8 ]

CAS No. :904310-61-8 MDL No. :MFCD22419621
Formula : C12H8ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :XFFDLHWFACHDPI-UHFFFAOYSA-N
M.W : 233.65 Pubchem ID :68944479
Synonyms :

Calculated chemistry of [ 904310-61-8 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.64
TPSA : 50.19 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) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 2.67
Log Po/w (WLOGP) : 3.1
Log Po/w (MLOGP) : 2.15
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 2.54

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.39
Solubility : 0.0944 mg/ml ; 0.000404 mol/l
Class : Soluble
Log S (Ali) : -3.38
Solubility : 0.0983 mg/ml ; 0.000421 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.54
Solubility : 0.00675 mg/ml ; 0.0000289 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 904310-61-8 ]

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