150-151 °C, with effervescence
NEEDLES FROM ALC; MP: 115 °C /ETHYL ESTER/
150.5 °C
Physical Description
White or nearly white solid; Affected by light and air; [Hawley] Beige powder;
Solid
Appearance
MINUTE CRYSTALS FROM ALC
WHITE, OR NEARLY WHITE, BULKY POWDER
NEEDLES, PLATES FROM ALC-ETHER
A reddish-brown crystalline powder is obtained on recrystallization from ethanol-ether.
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
39.48
TPSA
83.55
LogP / Solubility
WLOGP
0.67
MLOGP
0.59
XLogP3
1.3
Consensus LogP
0.85
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-1.3
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.33
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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