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CAS 114040-86-7 (4aR,7S,8R,8aR)-5-benzyl-2,2-dimethylhexahydro-4H-[1,3]dioxino[5,4-b]pyridine-7,8-diol molecular structure lightbox
CAS RN: 114040-86-7

(4aR,7S,8R,8aR)-5-benzyl-2,2-dimethylhexahydro-4H-[1,3]dioxino[5,4-b]pyridine-7,8-diol

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  • Product code: starshine_CAS114040-86-7
  • Purity/Analytical Methods: >99.0%
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114040-86-7 / (4aR,7S,8R,8aR)-5-benzyl-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-7,8-diol

(4aR,7S,8R,8aR)-5-benzyl-2,2-dimethylhexahydro-4H-[1,3]dioxino[5,4-b]pyridine-7,8-diol | (4aR,7S,8R,8aR)-5-benzyl-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-7,8-diol | (4aR,7S,8R,8aR)-5-benzyl-2,2-dimethyl-octahydro-[1,3]dioxino[5,4-b]pyridine-7,8-diol

Standard CAS: 114040-86-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114040-86-7
Multi CAS
Yes
Molecular Formula
C16H23NO4
Molecular Weight
293.360000
Exact Mass
293.162708
SMILES
CC1(OC[C@@H]2[C@@H](O1)[C@@H]([C@H](CN2CC3=CC=CC=C3)O)O)C
InChI
InChI=1S/C16H23NO4/c1-16(2)20-10-12-15(21-16)14(19)13(18)9-17(12)8-11-6-4-3-5-7-11/h3-7,12-15,18-19H,8-10H2,1-2H3/t12-,13+,14-,15-/m1/s1
InChIKey
WYKBMXAJKFDZFP-LXTVHRRPSA-N
Synonyms
(4aR,7S,8R,8aR)-5-benzyl-2,2-dimethylhexahydro-4H-[1,3]dioxino[5,4-b]pyridine-7,8-diol (4aR,7S,8R,8aR)-5-benzyl-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-7,8-diol (4aR,7S,8R,8aR)-5-benzyl-2,2-dimethyl-octahydro-[1,3]dioxino[5,4-b]pyridine-7,8-diol SCHEMBL10573132 MFCD31803263

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
77.56
TPSA
62.16

LogP / Solubility

WLOGP
0.74
MLOGP
0.67
XLogP3
0.6
Consensus LogP
0.67
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
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)
-3.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5

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