CAS RN: 4684-32-6
2α,5α-Epoxy-1,2-dihydroakuammilan-17-oic acid methyl ester
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- Product code: starshine_CAS4684-32-6
- Purity/Analytical Methods: >99.0%
4684-32-6 / methyl (14Z)-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
Basic Information
CAS
4684-32-6
Multi CAS
Yes
Molecular Formula
C20H22N2O3
Molecular Weight
338.400000
Exact Mass
338.163043
InChI
InChI=1S/C20H22N2O3/c1-3-11-10-22-15-8-12(11)17(18(23)24-2)19-9-16(22)25-20(15,19)21-14-7-5-4-6-13(14)19/h3-7,12,15-17,21H,8-10H2,1-2H3/b11-3-/t12-,15-,16-,17-,19-,20-/m0/s1
InChIKey
BDXYPHKGNUGUFG-VETGLWQVSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
91.83
TPSA
50.8
LogP / Solubility
WLOGP
2.25
MLOGP
1.99
XLogP3
2.1
Consensus LogP
2.11
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.19
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
10
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