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CAS 3790-78-1 CIS-NEROLIDOL molecular structure lightbox
CAS RN: 3790-78-1

CIS-NEROLIDOL

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6 package records6 with current stock1 grade group
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Batchno.20250813 100mg In stock Shanghai Inquiry
Batchno.20260411 10mg In stock Shanghai Inquiry
Batchno.20251231 1g In stock Shanghai Inquiry
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  • Product code: starshine_CAS3790-78-1
  • Purity/Analytical Methods: >99.0%
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3790-78-1 / 3,7,11-trimethyldodeca-1,6,10-trien-3-ol

Standard CAS: 3790-78-1 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
3790-78-1
Multi CAS
Yes
Molecular Formula
C15H26O
Molecular Weight
222.370000
Exact Mass
222.198365
InChI
InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3
InChIKey
FQTLCLSUCSAZDY-UHFFFAOYSA-N

Physical Properties

Melting Point
< 25 °C
Boiling Point
114.00 °C. @ 1.00 mm Hg
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.6
Rotatable bonds
7
H-bond acceptors
1
H-bond donors
1
Molar refractivity
72.48
TPSA
20.23

LogP / Solubility

WLOGP
4.4
MLOGP
3.87
XLogP3
4.6
Consensus LogP
4.29
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.59
Class (SILICOS-IT)
Slightly 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)
-0.96

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

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