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CAS 96087-38-6 PHOTOBIOTIN ACETATE molecular structure lightbox
CAS RN: 96087-38-6

PHOTOBIOTIN ACETATE

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  • Product code: starshine_CAS96087-38-6
  • Purity/Analytical Methods: >99.0%
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96087-38-6 / 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[3-(4-azido-2-nitroanilino)propyl-methylamino]propyl]pentanamide;acetic acid

Standard CAS: 96087-38-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
96087-38-6
Multi CAS
Yes
Molecular Formula
C25H39N9O6S
Molecular Weight
593.700000
Exact Mass
593.274401
InChI
InChI=1S/C23H35N9O4S.C2H4O2/c1-31(12-4-10-25-17-9-8-16(29-30-24)14-19(17)32(35)36)13-5-11-26-21(33)7-3-2-6-20-22-18(15-37-20)27-23(34)28-22;1-2(3)4/h8-9,14,18,20,22,25H,2-7,10-13,15H2,1H3,(H,26,33)(H2,27,28,34);1H3,(H,3,4)/t18-,20-,22-;/m0./s1
InChIKey
FFBLNTOMOSLSQM-AYEYRVMASA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
16
H-bond acceptors
9
H-bond donors
5
Molar refractivity
157.4
TPSA
214.7

LogP / Solubility

WLOGP
3.59
MLOGP
3.21
XLogP3
3.59
Consensus LogP
3.46
Log S (ESOL)
-4.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.42
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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