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[ CAS No. 136236-51-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 136236-51-6
Chemical Structure| 136236-51-6
Structure of 136236-51-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 136236-51-6 ]

CAS No. :136236-51-6 MDL No. :MFCD00866571
Formula : C12H13N Boiling Point : -
Linear Structure Formula :- InChI Key :RUOKEQAAGRXIBM-GFCCVEGCSA-N
M.W : 171.24 Pubchem ID :3052776
Synonyms :
NSC 19116; 5-PBSA; The AKR1C1 Inhibitor
Chemical Name :(R)-N-(2-Propynyl)-2,3-dihydroinden-1-amine

Calculated chemistry of [ 136236-51-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.45
TPSA : 12.03 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.51
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 1.65
Log Po/w (MLOGP) : 2.58
Log Po/w (SILICOS-IT) : 2.85
Consensus Log Po/w : 2.28

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.26
Solubility : 0.932 mg/ml ; 0.00544 mol/l
Class : Soluble
Log S (Ali) : -1.7
Solubility : 3.39 mg/ml ; 0.0198 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.53
Solubility : 0.0505 mg/ml ; 0.000295 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.13

Safety of [ 136236-51-6 ]

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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