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CAS 4497-92-1 (+)-2-CARENE molecular structure lightbox
CAS RN: 4497-92-1

(+)-2-CARENE

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  • Product code: starshine_CAS4497-92-1
  • Purity/Analytical Methods: >99.0%
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4497-92-1 / (1S,6R)-3,7,7-trimethylbicyclo[4.1.0]hept-2-ene

Standard CAS: 4497-92-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4497-92-1
Multi CAS
Yes
Molecular Formula
C10H16
Molecular Weight
136.230000
Exact Mass
136.125201
InChI
InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h6,8-9H,4-5H2,1-3H3/t8-,9+/m1/s1
InChIKey
IBVJWOMJGCHRRW-BDAKNGLRSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.8
Molar refractivity
43.75
TPSA
0.0000

LogP / Solubility

WLOGP
3
MLOGP
2.63
XLogP3
2.8
Consensus LogP
2.81
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
Class (SILICOS-IT)
Poorly 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)
-1.42

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
2.5

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