CAS RN: 72902-38-6
ANSAMITOCIN DERIV
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS72902-38-6
- Purity/Analytical Methods: >99.0%
72902-38-6 / (11-chloro-12,21-dihydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl) 2-methylpropanoate
Basic Information
CAS
72902-38-6
Multi CAS
Yes
Molecular Formula
C31H41CLN2O9
Molecular Weight
621.100000
Exact Mass
620.250059
InChI
InChI=1S/C31H41ClN2O9/c1-16(2)28(37)42-24-14-25(36)34(6)20-12-19(13-21(35)26(20)32)11-17(3)9-8-10-23(40-7)31(39)15-22(41-29(38)33-31)18(4)27-30(24,5)43-27/h8-10,12-13,16,18,22-24,27,35,39H,11,14-15H2,1-7H3,(H,33,38)
InChIKey
YQVKSZNVVCIETH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
3
Molar refractivity
158.67
TPSA
147.16
LogP / Solubility
WLOGP
4.02
MLOGP
3.59
XLogP3
2.8
Consensus LogP
3.47
Log S (ESOL)
-6.13
Class (ESOL)
Insoluble
Log S (Ali)
-7.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.39
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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