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CAS 485-91-6 ALLOCRYPTOPINE molecular structure lightbox
CAS RN: 485-91-6

ALLOCRYPTOPINE

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  • Product code: starshine_CAS485-91-6
  • Purity/Analytical Methods: >99.0%
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485-91-6 / 7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one

Standard CAS: 485-91-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
485-91-6
Multi CAS
Yes
Molecular Formula
C21H23NO5
Molecular Weight
369.400000
Exact Mass
369.157623
InChI
InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3
InChIKey
HYBRYAPKQCZIAE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
100.18
TPSA
57.23

LogP / Solubility

WLOGP
2.85
MLOGP
2.52
XLogP3
2.9
Consensus LogP
2.76
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.66
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)
-2.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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