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CAS 158440-71-2 Irofulven molecular structure lightbox
CAS RN: 158440-71-2

Irofulven

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Batchno.20250123 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS158440-71-2
  • Purity/Analytical Methods: >99.0%
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158440-71-2 / (5'R)-5'-hydroxy-1'-(hydroxymethyl)-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one

Standard CAS: 158440-71-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
158440-71-2
Multi CAS
No
Molecular Formula
C15H18O3
Molecular Weight
246.300000
Exact Mass
246.125594
SMILES
CC1=C(C2=C(C3(CC3)[C@@](C(=O)C2=C1)(C)O)C)CO
InChI
InChI=1S/C15H18O3/c1-8-6-10-12(11(8)7-16)9(2)15(4-5-15)14(3,18)13(10)17/h6,16,18H,4-5,7H2,1-3H3/t14-/m0/s1
InChIKey
NICJCIQSJJKZAH-AWEZNQCLSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
67.87
TPSA
57.53

LogP / Solubility

WLOGP
1.67
MLOGP
1.47
XLogP3
-0.2
Consensus LogP
0.98
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
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
3

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