CAS RN: 13849-08-6
marmesin
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7 package records7 with current stock3 grade groups
- Product code: starshine_CAS13849-08-6
- Purity/Analytical Methods: >99.0%
13849-08-6 / (2S)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one
Basic Information
CAS
13849-08-6
Multi CAS
No
Molecular Formula
C14H14O4
Molecular Weight
246.260000
Exact Mass
246.089209
SMILES
CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O
InChI
InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m0/s1
InChIKey
FWYSBEAFFPBAQU-LBPRGKRZSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
66.9
TPSA
59.67
LogP / Solubility
WLOGP
1.87
MLOGP
1.65
XLogP3
1.9
Consensus LogP
1.81
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately soluble
ADME
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)
-2.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501
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![CAS 13855-29-3 (1R,5S)-6,6-Dimethylbicyclo[3.1.0]Hexan-3-One(WX625149) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/13855-29-3.gif)
