CAS 18797-79-0 CORYNOLINE molecular structure

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CAS RN: 18797-79-0

CORYNOLINE

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Product code: starshine_CAS18797-79-0
Purity/Analytical Methods: >99.0%

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18797-79-0 / (1R,12S,13R)-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol

Standard CAS: 18797-79-0 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

18797-79-0

Multi CAS

Molecular Formula

C21H21NO5

Molecular Weight

367.400000

Exact Mass

367.141973

SMILES

C[C@]12[C@H](CC3=CC4=C(C=C3[C@H]1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O

InChI

InChI=1S/C21H21NO5/c1-21-14-3-4-15-19(27-10-24-15)13(14)8-22(2)20(21)12-7-17-16(25-9-26-17)5-11(12)6-18(21)23/h3-5,7,18,20,23H,6,8-10H2,1-2H3/t18-,20+,21-/m0/s1

InChIKey

IQUGPRHKZNCHGC-TYPHKJRUSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.43

H-bond acceptors

H-bond donors

Molar refractivity

96.4

TPSA

60.39

LogP / Solubility

WLOGP

2.51

MLOGP

2.22

XLogP3

2.7

Consensus LogP

2.48

Log S (ESOL)

-4.03

Class (ESOL)

Slightly soluble

Log S (Ali)

-4.38

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-4.13

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-3.18

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

5.5

Safety & Transport

Pictogram(s)

Irritant

Signal

Warning

GHS Hazard Statements

H302+H312+H332 (95%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H302 (95%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (95%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (95%): Harmful if inhaled [Warning Acute toxicity, inhalation]

Precautionary Statement Codes

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501