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CAS 14957-38-1 marmin molecular structure lightbox
CAS RN: 14957-38-1

marmin

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  • Product code: starshine_CAS14957-38-1
  • Purity/Analytical Methods: >99.0%
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14957-38-1 / 7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]chromen-2-one

Standard CAS: 14957-38-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
14957-38-1
Multi CAS
No
Molecular Formula
C19H24O5
Molecular Weight
332.400000
Exact Mass
332.162374
SMILES
C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CC[C@H](C(C)(C)O)O
InChI
InChI=1S/C19H24O5/c1-13(4-8-17(20)19(2,3)22)10-11-23-15-7-5-14-6-9-18(21)24-16(14)12-15/h5-7,9-10,12,17,20,22H,4,8,11H2,1-3H3/b13-10+/t17-/m1/s1
InChIKey
QYYKWTUUCOTGNS-JIIJFUIFSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.42
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
93.27
TPSA
79.9

LogP / Solubility

WLOGP
3.03
MLOGP
2.68
XLogP3
3
Consensus LogP
2.9
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.18
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6

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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