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CAS 19773-24-1 peimisine molecular structure lightbox
CAS RN: 19773-24-1

peimisine

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  • Product code: starshine_CAS19773-24-1
  • Purity/Analytical Methods: >99.0%
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19773-24-1 / (3S,3'R,3'aS,4aS,6'S,6aR,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one

Standard CAS: 19773-24-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19773-24-1
Multi CAS
No
Molecular Formula
C27H41NO3
Molecular Weight
427.600000
Exact Mass
427.308644
SMILES
C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC(=O)[C@H]6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1
InChI
InChI=1S/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3/t14-,16+,17-,18+,20-,21-,22+,24+,25-,26+,27-/m0/s1
InChIKey
KYELXPJVGNZIGC-GKFGJCLESA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.89
H-bond acceptors
4
H-bond donors
2
Molar refractivity
120.44
TPSA
58.56

LogP / Solubility

WLOGP
4.26
MLOGP
3.78
XLogP3
2.7
Consensus LogP
3.58
Log S (ESOL)
-5.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.98
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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