CAS RN: 1825302-42-8
“H3B-8800(H3B8800)”
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- Product code: starshine_CAS1825302-42-8
- Purity/Analytical Methods: >99.0%
1825302-42-8 / [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate
Basic Information
CAS
1825302-42-8
Multi CAS
No
Molecular Formula
C31H45N3O6
Molecular Weight
555.700000
Exact Mass
555.330836
SMILES
C[C@H]1/C=C/[C@@H]([C@](CC[C@H](CC(=O)O[C@@H]1/C(=C/C=C/[C@@H](C)C2=CC=CC=N2)/C)O)(C)O)OC(=O)N3CCN(CC3)C
InChI
InChI=1S/C31H45N3O6/c1-22(26-11-6-7-16-32-26)9-8-10-23(2)29-24(3)12-13-27(39-30(37)34-19-17-33(5)18-20-34)31(4,38)15-14-25(35)21-28(36)40-29/h6-13,16,22,24-25,27,29,35,38H,14-15,17-21H2,1-5H3/b9-8+,13-12+,23-10+/t22-,24+,25-,27+,29-,31-/m1/s1
InChIKey
YOIQWBAHJZGRFW-WVRLKXNASA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
2
Molar refractivity
153.55
TPSA
112.43
LogP / Solubility
WLOGP
3.84
MLOGP
3.42
XLogP3
3.5
Consensus LogP
3.59
Log S (ESOL)
-5.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.06
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5
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