CAS RN: 1229005-35-9
Tatariid A
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1229005-35-9
- Purity/Analytical Methods: >99.0%
1229005-35-9 / (2R)-2-hydroxy-1-(2,4,5-trimethoxyphenyl)propan-1-one
Basic Information
CAS
1229005-35-9
Multi CAS
No
Molecular Formula
C12H16O5
Molecular Weight
240.250000
Exact Mass
240.099774
SMILES
C[C@H](C(=O)C1=CC(=C(C=C1OC)OC)OC)O
InChI
InChI=1S/C12H16O5/c1-7(13)12(14)8-5-10(16-3)11(17-4)6-9(8)15-2/h5-7,13H,1-4H3/t7-/m1/s1
InChIKey
YZDSYNUVCHNUIT-SSDOTTSWSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
62.11
TPSA
64.99
LogP / Solubility
WLOGP
1.28
MLOGP
1.13
XLogP3
1.3
Consensus LogP
1.24
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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