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[ CAS No. 29385-43-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 29385-43-1
Chemical Structure| 29385-43-1
Structure of 29385-43-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 29385-43-1 ]

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Product Details of [ 29385-43-1 ]

CAS No. :29385-43-1 MDL No. :MFCD00167158
Formula : C7H7N3 Boiling Point : -
Linear Structure Formula :- InChI Key :CMGDVUCDZOBDNL-UHFFFAOYSA-N
M.W : 133.15 Pubchem ID :122499
Synonyms :

Calculated chemistry of [ 29385-43-1 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 77.71
TPSA : 83.14 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 2.92
Log Po/w (WLOGP) : 2.53
Log Po/w (MLOGP) : 2.66
Log Po/w (SILICOS-IT) : 2.03
Consensus Log Po/w : 2.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.0
Solubility : 0.0268 mg/ml ; 0.000101 mol/l
Class : Soluble
Log S (Ali) : -4.33
Solubility : 0.0125 mg/ml ; 0.0000471 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.89
Solubility : 0.342 mg/ml ; 0.00129 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.17

Safety of [ 29385-43-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312+P330-P501 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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