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[ CAS No. 473-08-5 ] {[proInfo.proName]}

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Chemical Structure| 473-08-5
Chemical Structure| 473-08-5
Structure of 473-08-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 473-08-5 ]

CAS No. :473-08-5 MDL No. :MFCD09839027
Formula : C15H22O Boiling Point : -
Linear Structure Formula :- InChI Key :KUFXJZXMWHNCEH-DOMZBBRYSA-N
M.W : 218.33 Pubchem ID :6452086
Synonyms :
(+)-α-Cyperone;α-Cyperone
Chemical Name :(4aS,7R)-1,4a-Dimethyl-7-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one

Calculated chemistry of [ 473-08-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 68.98
TPSA : 17.07 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.92
Log Po/w (XLOGP3) : 3.8
Log Po/w (WLOGP) : 4.05
Log Po/w (MLOGP) : 3.46
Log Po/w (SILICOS-IT) : 4.21
Consensus Log Po/w : 3.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.52
Solubility : 0.0657 mg/ml ; 0.000301 mol/l
Class : Soluble
Log S (Ali) : -3.85
Solubility : 0.0306 mg/ml ; 0.00014 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.89
Solubility : 0.0283 mg/ml ; 0.000129 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.94

Safety of [ 473-08-5 ]

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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