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[ CAS No. 256476-36-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 256476-36-5
Chemical Structure| 256476-36-5
Structure of 256476-36-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 256476-36-5 ]

CAS No. :256476-36-5 MDL No. :MFCD31558512
Formula : C14H17Cl2N5O4S Boiling Point : -
Linear Structure Formula :- InChI Key :IUBFETAFRGVODB-UHFFFAOYSA-N
M.W : 422.29 Pubchem ID :16657953
Synonyms :
UK-371804 HCl
Chemical Name :2-((4-Chloro-1-guanidinoisoquinoline)-7-sulfonamido)-2-methylpropanoic acid hydrochloride

Calculated chemistry of [ 256476-36-5 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.21
Num. rotatable bonds : 6
Num. H-bond acceptors : 7.0
Num. H-bond donors : 5.0
Molar Refractivity : 101.45
TPSA : 166.64 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.71
Log Po/w (WLOGP) : 3.03
Log Po/w (MLOGP) : -1.38
Log Po/w (SILICOS-IT) : -0.1
Consensus Log Po/w : 0.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.42
Solubility : 0.159 mg/ml ; 0.000377 mol/l
Class : Soluble
Log S (Ali) : -4.83
Solubility : 0.00632 mg/ml ; 0.000015 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.21
Solubility : 0.026 mg/ml ; 0.0000615 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.02

Safety of [ 256476-36-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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