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CAS 12001-79-5 VITAMIN K1 molecular structure lightbox
CAS RN: 12001-79-5

VITAMIN K1

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5 package records2 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250710 50mg / 100mg / 500mg / 1g Confirm by inquiry Shanghai, Hebei, Shandong Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251126 100mg Out of stock Inquiry
Batchno.20260627 250mg Out of stock Inquiry
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Batchno.20260328 100mg Out of stock 8-10 business days Inquiry
Batchno.20250115 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS12001-79-5
  • Purity/Analytical Methods: >99.0%
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12001-79-5 / 2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione

DTXSID80859134 | 2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecen-1-yl)-1,4-naphthoquinone | RefChem:263227

Standard CAS: 12001-79-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
12001-79-5
Multi CAS
Yes
Molecular Formula
C31H46O2
Molecular Weight
450.700000
Exact Mass
450.349781
SMILES
CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C
InChI
InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+
InChIKey
MBWXNTAXLNYFJB-LKUDQCMESA-N
Synonyms
DTXSID80859134 2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecen-1-yl)-1,4-naphthoquinone RefChem:263227 DTXCID70809643 2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-dione

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
14
H-bond acceptors
2
Molar refractivity
140.9
TPSA
34.14

LogP / Solubility

WLOGP
9.16
MLOGP
8.09
XLogP3
10.9
Consensus LogP
9.38
Log S (ESOL)
-7.61
Class (ESOL)
Insoluble
Log S (Ali)
-9.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.87
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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