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[ CAS No. 104-46-1 ] {[proInfo.proName]}

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Chemical Structure| 104-46-1
Chemical Structure| 104-46-1
Structure of 104-46-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 104-46-1 ]

CAS No. :104-46-1 MDL No. :MFCD00009284
Formula : C10H12O Boiling Point : -
Linear Structure Formula :C6H4OCH3CHCHCH3 InChI Key :RUVINXPYWBROJD-ONEGZZNKSA-N
M.W : 148.20 Pubchem ID :637563
Synonyms :
Anethole;Anise camphor;AI3-00380;NSC 4018;p-Anthole;Anethol;Cis-p-Anethole;Cis-p-Propenylanisole;(Z)-Anethole;cis-Anethole;Isoestragole;p-Propenylanisole
Chemical Name :1-Methoxy-4-(prop-1-en-1-yl)benzene

Calculated chemistry of [ 104-46-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.83
TPSA : 9.23 ?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) : -4.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.55
Log Po/w (XLOGP3) : 3.3
Log Po/w (WLOGP) : 2.62
Log Po/w (MLOGP) : 2.67
Log Po/w (SILICOS-IT) : 2.79
Consensus Log Po/w : 2.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.11
Solubility : 0.115 mg/ml ; 0.000777 mol/l
Class : Soluble
Log S (Ali) : -3.17
Solubility : 0.1 mg/ml ; 0.000677 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.98
Solubility : 0.155 mg/ml ; 0.00104 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.47

Safety of [ 104-46-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280 UN#:N/A
Hazard Statements:H317 Packing Group:N/A
GHS Pictogram:
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