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[ CAS No. 1198-30-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1198-30-7
Chemical Structure| 1198-30-7
Structure of 1198-30-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1198-30-7 ]

CAS No. :1198-30-7 MDL No. :MFCD00134166
Formula : C10H6N2 Boiling Point : -
Linear Structure Formula :- InChI Key :HJHXYSBRTVFEDD-UHFFFAOYSA-N
M.W : 154.17 Pubchem ID :306057
Synonyms :

Calculated chemistry of [ 1198-30-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.46
TPSA : 36.68 ?2

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) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 2.3
Log Po/w (WLOGP) : 2.11
Log Po/w (MLOGP) : 0.87
Log Po/w (SILICOS-IT) : 2.44
Consensus Log Po/w : 1.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.86
Solubility : 0.212 mg/ml ; 0.00138 mol/l
Class : Soluble
Log S (Ali) : -2.71
Solubility : 0.302 mg/ml ; 0.00196 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.77
Solubility : 0.0261 mg/ml ; 0.000169 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 1198-30-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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