Crystals with a chloral odor; [Hawley] White powder
Appearance
Columnar prisms
Colorless crystals
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
5
Fraction Csp3
0.67
H-bond acceptors
2
H-bond donors
1
Molar refractivity
20.57
TPSA
32.59
LogP / Solubility
WLOGP
0.86
MLOGP
0.74
XLogP3
0.1
Consensus LogP
0.57
Log S (ESOL)
-0.83
Class (ESOL)
Very soluble
Log S (Ali)
-0.78
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.85
Class (SILICOS-IT)
Very 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)
-2.56
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
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Health Hazard
Flammable
Signal
Danger
GHS Hazard Statements
H312: Harmful in contact with skin [Warning Acute toxicity, dermal]
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]
H336: May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects]
H350: May cause cancer [Danger Carcinogenicity]