CAS RN: 77373-72-9
CHEMBRDG-BB 9071172
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS77373-72-9
- Purity/Analytical Methods: >99.0%
77373-72-9 / (5-chloro-3-methyl-1H-indol-2-yl)methanol
Basic Information
CAS
77373-72-9
Multi CAS
No
Molecular Formula
C10H10CLNO
Molecular Weight
195.640000
Exact Mass
195.045092
InChI
InChI=1S/C10H10ClNO/c1-6-8-4-7(11)2-3-9(8)12-10(6)5-13/h2-4,12-13H,5H2,1H3
InChIKey
QVGOHWPJESAKBZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
53.97
TPSA
36.02
LogP / Solubility
WLOGP
2.62
MLOGP
2.31
XLogP3
2.2
Consensus LogP
2.38
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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