CAS RN: 139339-45-0
Topotecan(Tpt)
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS139339-45-0
- Purity/Analytical Methods: >99.0%
139339-45-0 / 7-chloro-N-methyl-5-(1H-pyrrol-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine
Basic Information
CAS
139339-45-0
Multi CAS
No
Molecular Formula
C14H13ClN4
Molecular Weight
272.730000
Exact Mass
272.082874
SMILES
CN=C1CN=C(C2=C(N1)C=CC(=C2)Cl)C3=CC=CN3
InChI
InChI=1S/C14H13ClN4/c1-16-13-8-18-14(12-3-2-6-17-12)10-7-9(15)4-5-11(10)19-13/h2-7,17H,8H2,1H3,(H,16,19)
InChIKey
LEAKQIXYSHIHCW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
79.73
TPSA
52.54
LogP / Solubility
WLOGP
2.96
MLOGP
2.61
XLogP3
2.3
Consensus LogP
2.62
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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