CAS RN: 113973-31-2
(Z)-Akuammidine
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS113973-31-2
- Purity/Analytical Methods: >99.0%
113973-31-2 / methyl (1S,12S,13S,14S,15Z)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
(Z)-Akuammidine | B0005-161095 | methyl (1R)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0^{2,10.0^{4,9.0^{12,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
Basic Information
CAS
113973-31-2
Multi CAS
Yes
Molecular Formula
C21H24N2O3
Molecular Weight
352.400000
Exact Mass
352.178693
SMILES
C/C=C/1\CN2[C@H]3C[C@@H]1[C@]([C@@H]2CC4=C3NC5=CC=CC=C45)(CO)C(=O)OC
InChI
InChI=1S/C21H24N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3
InChIKey
RCEFXZXHYFOPIE-UHFFFAOYSA-N
Synonyms
(Z)-Akuammidine
B0005-161095
methyl (1R)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0^{2,10.0^{4,9.0^{12,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
9
Fraction Csp3
0.48
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
98.64
TPSA
65.56
LogP / Solubility
WLOGP
2.57
MLOGP
2.28
XLogP3
1.5
Consensus LogP
2.12
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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