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CAS 1422253-38-0 1422253-38-0 molecular structure lightbox
CAS RN: 1422253-38-0

1422253-38-0

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  • Product code: starshine_CAS1422253-38-0
  • Purity/Analytical Methods: >99.0%
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1422253-38-0 / [4-[[(6S,9S,9aS)-1-(benzylcarbamoyl)-2,9-dimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate

Standard CAS: 1422253-38-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1422253-38-0
Multi CAS
No
Molecular Formula
C33H35N6O7P
Molecular Weight
658.600000
Exact Mass
658.230484
SMILES
C[C@H]1[C@H]2N([C@H](C(=O)N1CC3=CC=CC4=C3N=CC=C4)CC5=CC=C(C=C5)OP(=O)(O)O)C(=O)CN(N2C(=O)NCC6=CC=CC=C6)C
InChI
InChI=1S/C33H35N6O7P/c1-22-31-38(29(40)21-36(2)39(31)33(42)35-19-24-8-4-3-5-9-24)28(18-23-13-15-27(16-14-23)46-47(43,44)45)32(41)37(22)20-26-11-6-10-25-12-7-17-34-30(25)26/h3-17,22,28,31H,18-21H2,1-2H3,(H,35,42)(H2,43,44,45)/t22-,28-,31-/m0/s1
InChIKey
VHOZWHQPEJGPCC-AZXNYEMZSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
22
Fraction Csp3
0.27
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
3
Molar refractivity
172.14
TPSA
155.85

LogP / Solubility

WLOGP
3.28
MLOGP
2.94
XLogP3
0.3
Consensus LogP
2.17
Log S (ESOL)
-5.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.62
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)
-4.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Warning
GHS Hazard Statements
H371 (100%): May cause damage to organs [Warning Specific target organ toxicity, single exposure]
Precautionary Statement Codes
P260, P264, P270, P308+P316, P405, and P501

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