CAS RN: 139079-42-8
HERACLENOL
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS139079-42-8
- Purity/Analytical Methods: >99.0%
139079-42-8 / 9-[(2S)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
Basic Information
CAS
139079-42-8
Multi CAS
No
Molecular Formula
C16H16O6
Molecular Weight
304.290000
Exact Mass
304.094688
SMILES
CC(C)([C@H](COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)O
InChI
InChI=1S/C16H16O6/c1-16(2,19)11(17)8-21-15-13-10(5-6-20-13)7-9-3-4-12(18)22-14(9)15/h3-7,11,17,19H,8H2,1-2H3/t11-/m0/s1
InChIKey
FOINLJRVEBYARJ-NSHDSACASA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
13
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
80.06
TPSA
93.04
LogP / Solubility
WLOGP
2.05
MLOGP
1.82
XLogP3
1.2
Consensus LogP
1.69
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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