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CAS 191102-79-1 GGTI 2133 molecular structure lightbox
CAS RN: 191102-79-1

GGTI 2133

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  • Product code: starshine_CAS191102-79-1
  • Purity/Analytical Methods: >99.0%
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191102-79-1 / (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid

Standard CAS: 191102-79-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
191102-79-1
Multi CAS
No
Molecular Formula
C27H28N4O3
Molecular Weight
456.500000
Exact Mass
456.216141
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)C1=C(C=C(C=C1)NCC2=CN=CN2)C3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C27H28N4O3/c1-17(2)12-25(27(33)34)31-26(32)23-11-10-19(29-15-20-14-28-16-30-20)13-24(23)22-9-5-7-18-6-3-4-8-21(18)22/h3-11,13-14,16-17,25,29H,12,15H2,1-2H3,(H,28,30)(H,31,32)(H,33,34)/t25-/m0/s1
InChIKey
ODTFPKNIFYMEHP-VWLOTQADSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
21
Fraction Csp3
0.22
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
4
Molar refractivity
133.64
TPSA
107.11

LogP / Solubility

WLOGP
5.07
MLOGP
4.49
XLogP3
5
Consensus LogP
4.85
Log S (ESOL)
-5.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.92
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
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] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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