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CAS 113299-40-4 (R)-Bicalutamide molecular structure lightbox
CAS RN: 113299-40-4

(R)-Bicalutamide

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Batchno.20260329 100mg Out of stock 8-10 business days Inquiry
Batchno.20251126 100mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS113299-40-4
  • Purity/Analytical Methods: >99.0%
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113299-40-4 / (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide

bicalutamide | Casodex | Calutide

Standard CAS: 113299-40-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
113299-40-4
Multi CAS
Yes
Molecular Formula
C18H14F4N2O4S
Molecular Weight
430.400000
Exact Mass
430.061041
SMILES
C[C@](CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O
InChI
InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1
InChIKey
LKJPYSCBVHEWIU-KRWDZBQOSA-N
Synonyms
bicalutamide Casodex Calutide Kalumid ICI 176334

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
93.87
TPSA
107.26

LogP / Solubility

WLOGP
2.88
MLOGP
2.56
XLogP3
2.3
Consensus LogP
2.58
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.45
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant Health Hazard Environmental Hazard
Signal
Warning Danger
GHS Hazard Statements
H315 (88.4%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (88.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (87.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H351 (10.1%): Suspected of causing cancer [Warning Carcinogenicity] H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]
Precautionary Statement Codes
P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 P203, P260, P264, P270, P273, P280, P318, P319, P391, P405, and P501

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