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[ CAS No. 26907-54-0 ] {[proInfo.proName]}

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Chemical Structure| 26907-54-0
Chemical Structure| 26907-54-0
Structure of 26907-54-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 26907-54-0 ]

CAS No. :26907-54-0 MDL No. :MFCD00469688
Formula : C9H9N3S Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZLDPCNCAFSBFCX-UHFFFAOYSA-N
M.W : 191.25 Pubchem ID :605582
Synonyms :

Calculated chemistry of [ 26907-54-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.72
TPSA : 80.04 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 2.04
Log Po/w (WLOGP) : 2.1
Log Po/w (MLOGP) : 1.52
Log Po/w (SILICOS-IT) : 2.89
Consensus Log Po/w : 2.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.87
Solubility : 0.257 mg/ml ; 0.00135 mol/l
Class : Soluble
Log S (Ali) : -3.35
Solubility : 0.0856 mg/ml ; 0.000448 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.47
Solubility : 0.0648 mg/ml ; 0.000339 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.52

Safety of [ 26907-54-0 ]

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