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CAS 114-25-0 biliverdin molecular structure lightbox
CAS RN: 114-25-0

biliverdin

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  • Product code: starshine_CAS114-25-0
  • Purity/Analytical Methods: >99.0%
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114-25-0 / 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid

RefChem:1066452 | 3-(2-((3-(2-carboxyethyl)-5-((3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl)-4-methyl-1H-pyrrol-2-yl)methylidene)-5-((4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene)-4-methylpyrrol-3-yl)propanoic acid | 3,18-Diethenyl-1,19,22,24-tetrahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid

Standard CAS: 114-25-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
114-25-0
Multi CAS
Yes
Molecular Formula
C33H34N4O6
Molecular Weight
582.600000
Exact Mass
582.247835
SMILES
CC\1=C(/C(=C/C2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/N/C1=C\C4=NC(=O)C(=C4C)C=C)CCC(=O)O
InChI
InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13-,27-14-,28-15-
InChIKey
RCNSAJSGRJSBKK-NSQVQWHSSA-N
Synonyms
RefChem:1066452 3-(2-((3-(2-carboxyethyl)-5-((3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl)-4-methyl-1H-pyrrol-2-yl)methylidene)-5-((4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene)-4-methylpyrrol-3-yl)propanoic acid 3,18-Diethenyl-1,19,22,24-tetrahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid 21H-Biline-8,12-dipropanoicacid, 3,18-diethenyl-1,19,22,24-tetrahydro-2,7,13,17-tetramethyl-1,19-dioxo- SCHEMBL726701

Physical Properties

Melting Point
>300 °C

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
10
Fraction Csp3
0.24
Rotatable bonds
11
H-bond acceptors
4
H-bond donors
5
Molar refractivity
164.61
TPSA
164.71

LogP / Solubility

WLOGP
3.06
MLOGP
2.74
XLogP3
2.5
Consensus LogP
2.77
Log S (ESOL)
-4.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.31
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.1

Drug-likeness / Medicinal Chemistry

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

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