CAS RN: 1883650-95-0
CDDO-2-P-Im
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS1883650-95-0
- Purity/Analytical Methods: >99.0%
1883650-95-0 / (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(4-pyridin-3-ylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
Basic Information
CAS
1883650-95-0
Multi CAS
No
Molecular Formula
C39H46N4O3
Molecular Weight
618.800000
Exact Mass
618.356991
SMILES
C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)C(=O)N6C=C(N=C6)C7=CN=CC=C7
InChI
InChI=1S/C39H46N4O3/c1-34(2)12-14-39(33(46)43-22-27(42-23-43)24-9-8-16-41-21-24)15-13-38(7)31(26(39)19-34)28(44)17-30-36(5)18-25(20-40)32(45)35(3,4)29(36)10-11-37(30,38)6/h8-9,16-18,21-23,26,29,31H,10-15,19H2,1-7H3/t26-,29-,31-,36-,37+,38+,39-/m0/s1
InChIKey
GXKRPLQWYWDFQN-CXUPGZSSSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
11
Fraction Csp3
0.59
Rotatable bonds
2
H-bond acceptors
7
Molar refractivity
174.98
TPSA
105.71
LogP / Solubility
WLOGP
7.8
MLOGP
6.92
XLogP3
7.1
Consensus LogP
7.27
Log S (ESOL)
-8.64
Class (ESOL)
Insoluble
Log S (Ali)
-10.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.4
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.95
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9.5
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