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CAS 13609-67-1 Hydrocortisone 17-Butyrate molecular structure lightbox
CAS RN: 13609-67-1

Hydrocortisone 17-Butyrate

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  • Product code: ICTH1506
  • Purity/Analytical Methods: >98.0%(HPLC)
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13609-67-1 / [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate

Standard CAS: 13609-67-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13609-67-1
Multi CAS
No
Molecular Formula
C25H36O6
Molecular Weight
432.500000
Exact Mass
432.251189
SMILES
CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)CO
InChI
InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1
InChIKey
BMCQMVFGOVHVNG-TUFAYURCSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.8
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
113.92
TPSA
100.9

LogP / Solubility

WLOGP
3.13
MLOGP
2.78
XLogP3
3.2
Consensus LogP
3.04
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.67
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
Yes
Log Kp (skin permeation)
-3.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H302+H312+H332 (16.7%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H341 (16.7%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]
Precautionary Statement Codes
P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501

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