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[ CAS No. 40615-02-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 40615-02-9
Chemical Structure| 40615-02-9
Structure of 40615-02-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 40615-02-9 ]

CAS No. :40615-02-9 MDL No. :MFCD01318268
Formula : C9H12N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :FBSQFLMMNVFTRT-UHFFFAOYSA-N
M.W : 148.21 Pubchem ID :4055118
Synonyms :

Calculated chemistry of [ 40615-02-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.05
TPSA : 38.05 ?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) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.67
Log Po/w (XLOGP3) : 1.06
Log Po/w (WLOGP) : 0.41
Log Po/w (MLOGP) : 1.14
Log Po/w (SILICOS-IT) : 1.31
Consensus Log Po/w : 1.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.83
Solubility : 2.19 mg/ml ; 0.0148 mol/l
Class : Very soluble
Log S (Ali) : -1.45
Solubility : 5.26 mg/ml ; 0.0355 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.67
Solubility : 0.318 mg/ml ; 0.00214 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 40615-02-9 ]

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