CAS RN: 847591-62-2
ICG-001
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS847591-62-2
- Purity/Analytical Methods: >99.0%
847591-62-2 / (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
Basic Information
CAS
847591-62-2
Multi CAS
Yes
Molecular Formula
C33H32N4O4
Molecular Weight
548.600000
Exact Mass
548.242356
InChI
InChI=1S/C33H32N4O4/c38-27-15-13-23(14-16-27)19-29-32(40)35(21-26-11-6-10-25-9-4-5-12-28(25)26)22-30-36(18-17-31(39)37(29)30)33(41)34-20-24-7-2-1-3-8-24/h1-16,29-30,38H,17-22H2,(H,34,41)/t29-,30+/m0/s1
InChIKey
HQWTUOLCGKIECB-XZWHSSHBSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
22
Fraction Csp3
0.24
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
155.6
TPSA
93.19
LogP / Solubility
WLOGP
4.27
MLOGP
3.8
XLogP3
4.1
Consensus LogP
4.06
Log S (ESOL)
-5.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.49
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5
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