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CAS 102418-74-6 BIOTIN 4-AMIDOBENZOIC ACID SODIUM SALT molecular structure lightbox
CAS RN: 102418-74-6

BIOTIN 4-AMIDOBENZOIC ACID SODIUM SALT

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  • Product code: starshine_CAS102418-74-6
  • Purity/Analytical Methods: >99.0%
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102418-74-6 / sodium 4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate

(+)-Biotin 4-amidobenzoic acid sodium salt | (+)-Biotin 4-Amidobenzoic Acid, Sodium Salt | SCHEMBL25374435

Standard CAS: 102418-74-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
102418-74-6
Multi CAS
Yes
Molecular Formula
C17H20N3NaO4S
Molecular Weight
385.400000
Exact Mass
385.107222
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NC3=CC=C(C=C3)C(=O)[O-])NC(=O)N2.[Na+]
InChI
InChI=1S/C17H21N3O4S.Na/c21-14(18-11-7-5-10(6-8-11)16(22)23)4-2-1-3-13-15-12(9-25-13)19-17(24)20-15;/h5-8,12-13,15H,1-4,9H2,(H,18,21)(H,22,23)(H2,19,20,24);/q;+1/p-1/t12-,13-,15-;/m0./s1
InChIKey
AMXZKFYBAOWERX-HZPCBCDKSA-M
Synonyms
(+)-Biotin 4-amidobenzoic acid sodium salt (+)-Biotin 4-Amidobenzoic Acid, Sodium Salt SCHEMBL25374435

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
3
Molar refractivity
93.36
TPSA
110.36

LogP / Solubility

WLOGP
-2.28
MLOGP
-1.99
XLogP3
-2.28
Consensus LogP
-2.18
Log S (ESOL)
-0.5
Class (ESOL)
Very soluble
Log S (Ali)
-1.07
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.11
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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