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CAS 155877-83-1 4-(7,8,9,10-TETRAHYDRO-5,7,7,10,10-PENTAMETHYL-5H-BENZO[E]NAPHTHO[2,3-B][1,4]DIAZEPIN-13-YL)BENZOIC ACID molecular structure lightbox
CAS RN: 155877-83-1

4-(7,8,9,10-TETRAHYDRO-5,7,7,10,10-PENTAMETHYL-5H-BENZO[E]NAPHTHO[2,3-B][1,4]DIAZEPIN-13-YL)BENZOIC ACID

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  • Product code: starshine_CAS155877-83-1
  • Purity/Analytical Methods: >99.0%
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155877-83-1 / 4-(5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,4]benzodiazepin-13-yl)benzoic acid

Standard CAS: 155877-83-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
155877-83-1
Multi CAS
No
Molecular Formula
C29H30N2O2
Molecular Weight
438.600000
Exact Mass
438.230728
SMILES
CC1(CCC(C2=CC3=C(C=C21)N=C(C4=CC=CC=C4N3C)C5=CC=C(C=C5)C(=O)O)(C)C)C
InChI
InChI=1S/C29H30N2O2/c1-28(2)14-15-29(3,4)22-17-25-23(16-21(22)28)30-26(18-10-12-19(13-11-18)27(32)33)20-8-6-7-9-24(20)31(25)5/h6-13,16-17H,14-15H2,1-5H3,(H,32,33)
InChIKey
YZZAIQOVMHVWBS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
134.93
TPSA
52.9

LogP / Solubility

WLOGP
6.98
MLOGP
6.17
XLogP3
7.4
Consensus LogP
6.85
Log S (ESOL)
-7.23
Class (ESOL)
Insoluble
Log S (Ali)
-8.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.55
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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