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[ CAS No. 2315-20-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2315-20-0
Chemical Structure| 2315-20-0
Structure of 2315-20-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2315-20-0 ]

CAS No. :2315-20-0 MDL No. :MFCD00242893
Formula : C14H13ClN6O6 Boiling Point : -
Linear Structure Formula :- InChI Key :ZEGPTFVBNBCAHZ-LMFJUDGVSA-N
M.W : 396.74 Pubchem ID :6437376
Synonyms :

Calculated chemistry of [ 2315-20-0 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 8
Num. H-bond acceptors : 8.0
Num. H-bond donors : 3.0
Molar Refractivity : 102.49
TPSA : 192.18 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.75
Log Po/w (WLOGP) : 2.84
Log Po/w (MLOGP) : 1.45
Log Po/w (SILICOS-IT) : -2.2
Consensus Log Po/w : 0.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.78
Solubility : 0.0661 mg/ml ; 0.000167 mol/l
Class : Soluble
Log S (Ali) : -6.44
Solubility : 0.000144 mg/ml ; 0.000000363 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -2.12
Solubility : 3.04 mg/ml ; 0.00767 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 4.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.86

Safety of [ 2315-20-0 ]

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:
Same Skeleton Products
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