CAS RN: 1644060-37-6
Fumarate hydratase-IN-1
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS1644060-37-6
- Purity/Analytical Methods: >99.0%
1644060-37-6 / ethyl (3S,3aR)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1-[(4-phenylphenyl)methyl]-3,4,5,6-tetrahydroindole-3a-carboxylate
Basic Information
CAS
1644060-37-6
Multi CAS
No
Molecular Formula
C27H30N2O4
Molecular Weight
446.500000
Exact Mass
446.220557
SMILES
CCOC(=O)[C@@]12CCCC=C1N(C(=O)[C@H]2CC(=O)NC)CC3=CC=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C27H30N2O4/c1-3-33-26(32)27-16-8-7-11-23(27)29(25(31)22(27)17-24(30)28-2)18-19-12-14-21(15-13-19)20-9-5-4-6-10-20/h4-6,9-15,22H,3,7-8,16-18H2,1-2H3,(H,28,30)/t22-,27-/m1/s1
InChIKey
VFGLXHHVYNTCPD-AJTFRIOCSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
125.6
TPSA
75.71
LogP / Solubility
WLOGP
4.07
MLOGP
3.61
XLogP3
3.2
Consensus LogP
3.63
Log S (ESOL)
-4.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.78
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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