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[ CAS No. 203436-45-7 ] {[proInfo.proName]}

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Chemical Structure| 203436-45-7
Chemical Structure| 203436-45-7
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Product Details of [ 203436-45-7 ]

CAS No. :203436-45-7 MDL No. :MFCD11047295
Formula : C8H8Cl2N4 Boiling Point : -
Linear Structure Formula :- InChI Key :GKEFDRUWUYSFGW-UHFFFAOYSA-N
M.W : 231.08 Pubchem ID :11218490
Synonyms :

Calculated chemistry of [ 203436-45-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.38
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.22
TPSA : 43.6 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) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.46
Log Po/w (XLOGP3) : 2.68
Log Po/w (WLOGP) : 2.71
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 2.15
Consensus Log Po/w : 2.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.37
Solubility : 0.0984 mg/ml ; 0.000426 mol/l
Class : Soluble
Log S (Ali) : -3.25
Solubility : 0.131 mg/ml ; 0.000565 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.4
Solubility : 0.0914 mg/ml ; 0.000395 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 203436-45-7 ]

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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