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CAS 93413-44-6 S-VENLAFAXINE molecular structure lightbox
CAS RN: 93413-44-6

S-VENLAFAXINE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260412 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS93413-44-6
  • Purity/Analytical Methods: >99.0%
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93413-44-6 / 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol

Standard CAS: 93413-44-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
93413-44-6
Multi CAS
Yes
Molecular Formula
C17H27NO2
Molecular Weight
277.400000
Exact Mass
277.204179
InChI
InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/t16-/m1/s1
InChIKey
PNVNVHUZROJLTJ-MRXNPFEDSA-N

Physical Properties

Melting Point
Crystals from ethyl acetate; melting point 102-104 °C; specific optical rotation: +27.6 deg (c = 1.07 in 95% ethanol) /Venlafaxine (+)form/ Crystals from ethyl acetate; melting point 102-104 °C; specific optical rotation: -27.1 deg (c = 1.04 in 95% ethanol) /Venlafaxine (-)form/ Crystals from methanol/ether; melting point 240-240.5 °C; specific optical rotation: -4.7 deg (c = 0.945 in ethanol) /Venlafaxine (+)form hydrochloride/ Crystals from methanol/ether; melting point 240-240.5 °C; specific optical rotation: +4.6 deg (c = 1.0 in ethanol) /Venlafaxine (-)form hydrochloride/ 74 - 76 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
82.32
TPSA
32.7

LogP / Solubility

WLOGP
3.04
MLOGP
2.68
XLogP3
2.9
Consensus LogP
2.87
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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