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CAS 134523-03-8 Atorvastatin calcium molecular structure lightbox
CAS RN: 134523-03-8

Atorvastatin calcium

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  • Product code: starshine_CAS134523-03-8
  • Purity/Analytical Methods: >99.0%
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134523-03-8 / calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)

Standard CAS: 134523-03-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
134523-03-8
Multi CAS
No
Molecular Formula
C66H68CaF2N4O10
Molecular Weight
1155.300000
Exact Mass
1154.452942
SMILES
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Ca+2]
InChI
InChI=1S/2C33H35FN2O5.Ca/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t2*26-,27-;/m11./s1
InChIKey
FQCKMBLVYCEXJB-MNSAWQCASA-L

Computed Properties

Structural Parameters

Heavy atom count
83
Aromatic heavy atom count
46
Fraction Csp3
0.27
Rotatable bonds
24
H-bond acceptors
12
H-bond donors
6
Molar refractivity
314.99
TPSA
229.24

LogP / Solubility

WLOGP
9.58
MLOGP
8.54
XLogP3
9.58
Consensus LogP
9.23
Log S (ESOL)
-11.86
Class (ESOL)
Insoluble
Log S (Ali)
-15.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.97

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard Environmental Hazard
Signal
Warning Danger
GHS Hazard Statements
H315 (37.3%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (38.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (37.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H361 (37.3%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H362 (36.6%): May cause harm to breast-fed children [Reproductive toxicity, effects on or via lactation]
Precautionary Statement Codes
P203, P260, P261, P263, P264, P264+P265, P270, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 P203, P260, P263, P264, P264+P265, P270, P280, P305+P351+P338, P318, P337+P317, P405, and P501 P203, P260, P264, P264+P265, P270, P273, P280, P305+P351+P338, P318, P319, P337+P317, P391, P405, and P501

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