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[ CAS No. 211513-37-0 ] {[proInfo.proName]}

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Chemical Structure| 211513-37-0
Chemical Structure| 211513-37-0
Structure of 211513-37-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 211513-37-0 ]

CAS No. :211513-37-0 MDL No. :MFCD06407886
Formula : C23H35NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :YZQLWPMZQVHJED-UHFFFAOYSA-N
M.W : 389.59 Pubchem ID :6918540
Synonyms :
RO4607381;JTT-705
Chemical Name :S-(2-(1-(2-Ethylbutyl)cyclohexane-1-carboxamido)phenyl) 2-methylpropanethioate

Calculated chemistry of [ 211513-37-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.65
Num. rotatable bonds : 10
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 117.6
TPSA : 71.47 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -3.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.38
Log Po/w (XLOGP3) : 7.11
Log Po/w (WLOGP) : 6.49
Log Po/w (MLOGP) : 4.27
Log Po/w (SILICOS-IT) : 6.12
Consensus Log Po/w : 5.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.24
Solubility : 0.000225 mg/ml ; 0.000000576 mol/l
Class : Poorly soluble
Log S (Ali) : -8.43
Solubility : 0.00000145 mg/ml ; 0.0000000037 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.9
Solubility : 0.0000487 mg/ml ; 0.000000125 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.53

Safety of [ 211513-37-0 ]

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